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Showing metabocard for 2(3H)-Benzothiazolethione (HMDB0030524)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:37:25 UTC
Update Date2023-02-21 17:19:37 UTC
HMDB IDHMDB0030524
Secondary Accession Numbers
  • HMDB30524
Metabolite Identification
Common Name2(3H)-Benzothiazolethione
Description2(3H)-Benzothiazolethione, also known as captax or 2-mercaptobenzothiazole, belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom). 2(3H)-Benzothiazolethione is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on 2(3H)-Benzothiazolethione.
Structure
Data?1676999977
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0030524 (2(3H)-Benzothiazolethione)


  Mrv0541 05061305182D          

 10 11  0  0  0  0            999 V2000
   -1.3741    1.8023    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6097    1.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1086    0.3563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5770   -0.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857   -1.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9851   -1.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7758   -1.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9670   -0.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3676   -0.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3879    0.7376    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
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3D MOL for HMDB0030524 (2(3H)-Benzothiazolethione)

HMDB0030524
     RDKit          3D
2(3H)-Benzothiazolethione
 15 16  0  0  0  0  0  0  0  0999 V2000
    4.3251    0.3707    0.0610 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6694    0.4310    0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8129   -0.5897    0.0527 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5226   -0.3195    0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5182   -1.2637    0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8242   -0.8579   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2198    0.4605   -0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1993    1.3842   -0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1462    0.9854   -0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    1.7984   -0.0371 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2524   -1.5778    0.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3237   -2.3390    0.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6300   -1.6122    0.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2644    0.7038   -0.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3982    2.4258   -0.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  2  1  0
  9  4  1  0
  3 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  8 15  1  0
M  END
Download

3D SDF for HMDB0030524 (2(3H)-Benzothiazolethione)


  Mrv0541 05061305182D          

 10 11  0  0  0  0            999 V2000
   -1.3741    1.8023    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6097    1.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1086    0.3563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5770   -0.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857   -1.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9851   -1.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7758   -1.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9670   -0.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3676   -0.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3879    0.7376    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030524

> <DATABASE_NAME>
hmdb

> <SMILES>
S=C1NC2=C(S1)C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C7H5NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)

> <INCHI_KEY>
YXIWHUQXZSMYRE-UHFFFAOYSA-N

> <FORMULA>
C7H5NS2

> <MOLECULAR_WEIGHT>
167.251

> <EXACT_MASS>
166.986340545

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.888767164331263

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-dihydro-1,3-benzothiazole-2-thione

> <ALOGPS_LOGP>
2.26

> <JCHEM_LOGP>
2.879384047333333

> <ALOGPS_LOGS>
-3.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.898007105435802

> <JCHEM_PKA_STRONGEST_BASIC>
-2.162116074374314

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
50.69840000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2(3H)-benzothiazolethione

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0030524 (2(3H)-Benzothiazolethione)

HMDB0030524
     RDKit          3D
2(3H)-Benzothiazolethione
 15 16  0  0  0  0  0  0  0  0999 V2000
    4.3251    0.3707    0.0610 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6694    0.4310    0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8129   -0.5897    0.0527 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5226   -0.3195    0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5182   -1.2637    0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8242   -0.8579   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2198    0.4605   -0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1993    1.3842   -0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1462    0.9854   -0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    1.7984   -0.0371 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2524   -1.5778    0.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3237   -2.3390    0.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6300   -1.6122    0.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2644    0.7038   -0.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3982    2.4258   -0.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  2  1  0
  9  4  1  0
  3 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  8 15  1  0
M  END
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PDB for HMDB0030524 (2(3H)-Benzothiazolethione)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  S   UNK     0      -2.565   3.364   0.000  0.00  0.00           S+0
HETATM    2  C   UNK     0      -3.005   1.889   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -2.069   0.665   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -2.944  -0.603   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.587  -2.101   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.706  -3.159   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.181  -2.719   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.538  -1.221   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.420  -0.163   0.000  0.00  0.00           C+0
HETATM   10  S   UNK     0      -4.457   1.377   0.000  0.00  0.00           S+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    4    8   10                                                  
CONECT   10    2    9                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   22    0
END
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3D PDB for HMDB0030524 (2(3H)-Benzothiazolethione)

COMPND    HMDB0030524
HETATM    1  S1  UNL     1       4.325   0.371   0.061  1.00  0.00           S  
HETATM    2  C1  UNL     1       2.669   0.431   0.030  1.00  0.00           C  
HETATM    3  N1  UNL     1       1.813  -0.590   0.053  1.00  0.00           N  
HETATM    4  C2  UNL     1       0.523  -0.319   0.021  1.00  0.00           C  
HETATM    5  C3  UNL     1      -0.518  -1.264   0.037  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.824  -0.858  -0.000  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.220   0.460  -0.055  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.199   1.384  -0.071  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.146   0.985  -0.033  1.00  0.00           C  
HETATM   10  S2  UNL     1       1.649   1.798  -0.037  1.00  0.00           S  
HETATM   11  H1  UNL     1       2.252  -1.578   0.096  1.00  0.00           H  
HETATM   12  H2  UNL     1      -0.324  -2.339   0.080  1.00  0.00           H  
HETATM   13  H3  UNL     1      -2.630  -1.612   0.013  1.00  0.00           H  
HETATM   14  H4  UNL     1      -3.264   0.704  -0.082  1.00  0.00           H  
HETATM   15  H5  UNL     1      -1.398   2.426  -0.112  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   10
CONECT    3    4   11
CONECT    4    5    5    9
CONECT    5    6   12
CONECT    6    7    7   13
CONECT    7    8   14
CONECT    8    9    9   15
CONECT    9   10
END
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SMILES for HMDB0030524 (2(3H)-Benzothiazolethione)

S=C1NC2=C(S1)C=CC=C2
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INCHI for HMDB0030524 (2(3H)-Benzothiazolethione)

InChI=1S/C7H5NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1,3-Benzothiazol-2-yl hydrosulfideChEBI
2-BenzothiazolethiolChEBI
2-MBTChEBI
2-MercaptobenzothiazoleChEBI
2-Sulfanyl-1,3-benzothiazoleChEBI
Benzothiazole-2-thiolChEBI
BenzothiazolethiolChEBI
Benzothiazolyl mercaptanChEBI
CaptaxChEBI
MBTChEBI
MercaptobenzothiazoleChEBI
1,3-Benzothiazol-2-yl hydrosulphideGenerator
2-Sulphanyl-1,3-benzothiazoleGenerator
1,3-Benzothiazole-2-thiolHMDB
155-04-4 (Zinc salt)HMDB
2(3H)-Benzothiazolethione, potassium saltHMDB
2-BenzothiazolethioneHMDB
2-BenzothiazolinethioneHMDB
2-Benzothiazolyl mercaptanHMDB
2-Mercapto-benzothiazoleHMDB
2-Mercaptobenzothiazole (2-MBT)HMDB
2-Mercaptobenzothiazole (in liquid mixtures)HMDB
2-MercaptobenzthiazoleHMDB
2-MercptobenzothiazoleHMDB
2-MerkaptobenzotiazolHMDB
2-MerkaptobenzthiazolHMDB
2-ThiobenzothiazoleHMDB
4162-43-0 (Copper(+2) salt)HMDB
7778-70-3 (Potassium salt)HMDB
Accel mHMDB
Accelerator mHMDB
Accelerator mercaptoHMDB
Benzothiazole-2-thioneHMDB
Captax, bismuth(+3) saltHMDB
Captax, cobalt(+2) saltHMDB
Captax, copper(+2) saltHMDB
Captax, lead(+2) saltHMDB
Captax, mercury (+2) saltHMDB
Captax, potassium saltHMDB
Captax, silver(+1) saltHMDB
Captax, sodium saltHMDB
Captax, zinc saltHMDB
DermacidHMDB
DrmacidHMDB
Ekagom gHMDB
KaptaksHMDB
KaptaxHMDB
MBT, CaptaxHMDB
MebetizolHMDB
MebetizoleHMDB
MebithizolHMDB
Mercapto-benzothiazoleHMDB
MercaptobenzothiazolHMDB
MercaptobenzthiazoleHMDB
MertaxHMDB
Nocceler mHMDB
Nuodeb 84HMDB
Nuodex 84HMDB
Pennac MBTHMDB
Pennac MBT powderHMDB
Perkacit MBTHMDB
Pneumax MBTHMDB
RokonHMDB
RotaxHMDB
Royal MBTHMDB
Soxinol mHMDB
SulfadeneHMDB
Thiot axHMDB
ThiotaxHMDB
Vulkacit mHMDB
Vulkacit m, vulkacit merkapto/cHMDB
Vulkacit mercaptoHMDB
Vulkacit mercapto/cHMDB
Chemical FormulaC7H5NS2
Average Molecular Weight167.251
Monoisotopic Molecular Weight166.986340545
IUPAC Name2,3-dihydro-1,3-benzothiazole-2-thione
Traditional Name2(3H)-benzothiazolethione
CAS Registry Number149-30-4
SMILES
S=C1NC2=C(S1)C=CC=C2
InChI Identifier
InChI=1S/C7H5NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)
InChI KeyYXIWHUQXZSMYRE-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom).
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzothiazoles
Sub ClassNot Available
Direct ParentBenzothiazoles
Alternative Parents
Substituents
  • 1,3-benzothiazole
  • Benzenoid
  • Heteroaromatic compound
  • Thiazole
  • Azole
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Industrial applicationEnvironmental role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point177 - 179 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.12 mg/mL at 24 °CNot Available
LogP2.42Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.12 g/LALOGPS
logP2.26ALOGPS
logP2.88ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)10.9ChemAxon
pKa (Strongest Basic)-2.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area12.03 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity50.7 m³·mol⁻¹ChemAxon
Polarizability16.89 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+132.24731661259
DarkChem[M-H]-128.10731661259
DeepCCS[M+H]+127.54730932474
DeepCCS[M-H]-124.68930932474
DeepCCS[M-2H]-161.44130932474
DeepCCS[M+Na]+136.55830932474
AllCCS[M+H]+130.332859911
AllCCS[M+H-H2O]+125.832859911
AllCCS[M+NH4]+134.632859911
AllCCS[M+Na]+135.832859911
AllCCS[M-H]-125.332859911
AllCCS[M+Na-2H]-126.432859911
AllCCS[M+HCOO]-127.732859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.3.4 minutes32390414
Predicted by Siyang on May 30, 202210.6158 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.42 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1849.1 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid478.7 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid172.6 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid323.3 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid279.3 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid459.2 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid596.4 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)200.3 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1059.3 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid424.7 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1221.4 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid405.2 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid388.5 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate514.6 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA415.8 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water143.0 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2(3H)-BenzothiazolethioneS=C1NC2=C(S1)C=CC=C22520.6Standard polar33892256
2(3H)-BenzothiazolethioneS=C1NC2=C(S1)C=CC=C21620.2Standard non polar33892256
2(3H)-BenzothiazolethioneS=C1NC2=C(S1)C=CC=C21999.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2(3H)-Benzothiazolethione,1TMS,isomer #1C[Si](C)(C)N1C(=S)SC2=CC=CC=C211799.5Semi standard non polar33892256
2(3H)-Benzothiazolethione,1TMS,isomer #1C[Si](C)(C)N1C(=S)SC2=CC=CC=C211711.0Standard non polar33892256
2(3H)-Benzothiazolethione,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1C(=S)SC2=CC=CC=C211976.5Semi standard non polar33892256
2(3H)-Benzothiazolethione,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1C(=S)SC2=CC=CC=C211914.9Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2(3H)-Benzothiazolethione GC-MS (Non-derivatized) - 70eV, Positivesplash10-014i-1900000000-4d37a61d9cd8301a62d42017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2(3H)-Benzothiazolethione GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2(3H)-Benzothiazolethione GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-014i-6900000000-10352654a25e614d7e3d2014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - 2(3H)-Benzothiazolethione LC-ESI-QFT , negative-QTOFsplash10-014i-0900000000-d4138dd53c1e889f74722017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2(3H)-Benzothiazolethione LC-ESI-QFT , negative-QTOFsplash10-014i-0900000000-5ee2ab0aad359223be6b2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2(3H)-Benzothiazolethione LC-ESI-QFT , negative-QTOFsplash10-014i-0900000000-902e833dd3cfb0b485b82017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2(3H)-Benzothiazolethione LC-ESI-QFT , negative-QTOFsplash10-0159-1900000000-fdf61c661e3992d0da852017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2(3H)-Benzothiazolethione LC-ESI-QFT , negative-QTOFsplash10-05o0-3900000000-21acddd80ea821c4bf142017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2(3H)-Benzothiazolethione LC-ESI-QFT , negative-QTOFsplash10-0a59-8900000000-6da3258b33992f29c78c2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2(3H)-Benzothiazolethione LC-ESI-QFT , negative-QTOFsplash10-0a4i-9100000000-5be3cc8a800a6a145d242017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2(3H)-Benzothiazolethione LC-ESI-QFT , negative-QTOFsplash10-0a4i-9000000000-dbb81dad2d0342550c702017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2(3H)-Benzothiazolethione LC-ESI-QFT , negative-QTOFsplash10-0a4i-9000000000-2e115fed4acdabfa32342017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2(3H)-Benzothiazolethione LC-ESI-QFT , negative-QTOFsplash10-014i-0900000000-671d8a90e7541628f6ef2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2(3H)-Benzothiazolethione LC-ESI-QFT , negative-QTOFsplash10-014i-0900000000-2dfe8d8f0467dabe84e82017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2(3H)-Benzothiazolethione LC-ESI-QFT , positive-QTOFsplash10-014i-0900000000-e8e5e62a5f0c06e023052017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2(3H)-Benzothiazolethione LC-ESI-QFT , positive-QTOFsplash10-014i-0900000000-3ea865dce717e700b6752017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2(3H)-Benzothiazolethione LC-ESI-QFT , positive-QTOFsplash10-014i-0900000000-12367cc6bfe2d78f6b892017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2(3H)-Benzothiazolethione LC-ESI-QFT , positive-QTOFsplash10-014i-0900000000-9fafd8a0ed71806552842017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2(3H)-Benzothiazolethione LC-ESI-QFT , positive-QTOFsplash10-00kr-1900000000-70d04c4c5fa82c7381252017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2(3H)-Benzothiazolethione LC-ESI-QFT , positive-QTOFsplash10-000i-2900000000-58ddee392d1b19076ce02017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2(3H)-Benzothiazolethione LC-ESI-QFT , positive-QTOFsplash10-05n0-9800000000-f9f390220b974d6fe5dd2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2(3H)-Benzothiazolethione LC-ESI-QFT , positive-QTOFsplash10-066r-9300000000-8b24e85baac451e5db6f2017-09-14HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2(3H)-Benzothiazolethione 10V, Positive-QTOFsplash10-0aor-0900000000-144cc4642f635cb7caa12016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2(3H)-Benzothiazolethione 20V, Positive-QTOFsplash10-014i-0900000000-104eed79a3d681c970642016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2(3H)-Benzothiazolethione 40V, Positive-QTOFsplash10-0a4i-3900000000-8918e200add4938f2b7f2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2(3H)-Benzothiazolethione 10V, Negative-QTOFsplash10-014i-0900000000-f0796ea4a78109f4545a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2(3H)-Benzothiazolethione 20V, Negative-QTOFsplash10-014i-2900000000-672bbede5a3d7a91535c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2(3H)-Benzothiazolethione 40V, Negative-QTOFsplash10-0a4i-9300000000-f00b14e4ed021b9e3ca22016-08-03Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB11496
Phenol Explorer Compound IDNot Available
FooDB IDFDB002396
KNApSAcK IDNot Available
Chemspider ID608157
KEGG Compound IDC14437
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound21831736
PDB IDNot Available
ChEBI ID34292
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1177451
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
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