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Showing metabocard for 2-Methyl-3-(propyldithio)furan (HMDB0037157)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:24:03 UTC
Update Date2023-02-21 17:25:39 UTC
HMDB IDHMDB0037157
Secondary Accession Numbers
  • HMDB37157
Metabolite Identification
Common Name2-Methyl-3-(propyldithio)furan
Description2-Methyl-3-(propyldithio)furan belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom. 2-Methyl-3-(propyldithio)furan is a meaty tasting compound. Based on a literature review very few articles have been published on 2-Methyl-3-(propyldithio)furan.
Structure
Data?1677000339
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0037157 (2-Methyl-3-(propyldithio)furan)


  Mrv0541 05061309362D          

 11 11  0  0  0  0            999 V2000
   -3.5175    1.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9801    2.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8030    1.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1411    0.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9481    0.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0886    1.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8085    1.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0549    1.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3606    0.7693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3741    1.0468    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6596    1.4593    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  3  1  0  0  0  0
  7  2  1  0  0  0  0
  8  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 11  8  1  0  0  0  0
 11 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0037157 (2-Methyl-3-(propyldithio)furan)

HMDB0037157
     RDKit          3D
2-Methyl-3-(propyldithio)furan
 23 23  0  0  0  0  0  0  0  0999 V2000
    3.8543   -0.5673    1.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8466   -0.6335   -0.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2041    0.6991   -0.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0376    0.5257   -1.7330 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5401   -0.7377   -1.0732 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7846    0.2834   -0.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8491    1.6432   -0.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0372    1.9232    0.4261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6841    0.8006    0.6375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9647   -0.2094    0.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4244   -1.6152    0.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3706   -0.9368    1.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7628   -1.1602    0.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1556    0.5077    1.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0228   -1.3448    0.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3065   -0.9869   -1.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0289    1.3806   -0.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7796    1.1543    0.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0571    2.3057   -0.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3947    2.9173    0.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8421   -2.2315   -0.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2788   -2.0000    1.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5127   -1.7175    0.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10  6  2  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  7 19  1  0
  8 20  1  0
 11 21  1  0
 11 22  1  0
 11 23  1  0
M  END
Download

3D SDF for HMDB0037157 (2-Methyl-3-(propyldithio)furan)


  Mrv0541 05061309362D          

 11 11  0  0  0  0            999 V2000
   -3.5175    1.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9801    2.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8030    1.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1411    0.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9481    0.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0886    1.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8085    1.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0549    1.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3606    0.7693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3741    1.0468    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6596    1.4593    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  3  1  0  0  0  0
  7  2  1  0  0  0  0
  8  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 11  8  1  0  0  0  0
 11 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037157

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCSSC1=C(C)OC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H12OS2/c1-3-6-10-11-8-4-5-9-7(8)2/h4-5H,3,6H2,1-2H3

> <INCHI_KEY>
YFPPCUTVJGGSQC-UHFFFAOYSA-N

> <FORMULA>
C8H12OS2

> <MOLECULAR_WEIGHT>
188.31

> <EXACT_MASS>
188.032956386

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
20.276040439743863

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-3-(propyldisulfanyl)furan

> <ALOGPS_LOGP>
3.67

> <JCHEM_LOGP>
3.155313266666666

> <ALOGPS_LOGS>
-3.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8964341706238286

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
51.711600000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-3-(propyldisulfanyl)furan

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0037157 (2-Methyl-3-(propyldithio)furan)

HMDB0037157
     RDKit          3D
2-Methyl-3-(propyldithio)furan
 23 23  0  0  0  0  0  0  0  0999 V2000
    3.8543   -0.5673    1.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8466   -0.6335   -0.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2041    0.6991   -0.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0376    0.5257   -1.7330 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5401   -0.7377   -1.0732 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7846    0.2834   -0.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8491    1.6432   -0.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0372    1.9232    0.4261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6841    0.8006    0.6375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9647   -0.2094    0.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4244   -1.6152    0.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3706   -0.9368    1.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7628   -1.1602    0.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1556    0.5077    1.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0228   -1.3448    0.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3065   -0.9869   -1.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0289    1.3806   -0.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7796    1.1543    0.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0571    2.3057   -0.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3947    2.9173    0.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8421   -2.2315   -0.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2788   -2.0000    1.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5127   -1.7175    0.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10  6  2  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  7 19  1  0
  8 20  1  0
 11 21  1  0
 11 22  1  0
 11 23  1  0
M  END
Download

PDB for HMDB0037157 (2-Methyl-3-(propyldithio)furan)

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  C   UNK     0      -6.566   2.724   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.830   4.087   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.232   1.954   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.263   0.422   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.770   0.102   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.899   2.724   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.509   2.580   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.102   1.954   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.540   1.436   0.000  0.00  0.00           O+0
HETATM   10  S   UNK     0      -2.565   1.954   0.000  0.00  0.00           S+0
HETATM   11  S   UNK     0      -1.231   2.724   0.000  0.00  0.00           S+0
CONECT    1    3                                                            
CONECT    2    7                                                            
CONECT    3    1    6                                                       
CONECT    4    5    8                                                       
CONECT    5    4    9                                                       
CONECT    6    3   10                                                       
CONECT    7    2    8    9                                                  
CONECT    8    4    7   11                                                  
CONECT    9    5    7                                                       
CONECT   10    6   11                                                       
CONECT   11    8   10                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0037157 (2-Methyl-3-(propyldithio)furan)

COMPND    HMDB0037157
HETATM    1  C1  UNL     1       3.854  -0.567   1.006  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.847  -0.633  -0.127  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.204   0.699  -0.389  1.00  0.00           C  
HETATM    4  S1  UNL     1       1.038   0.526  -1.733  1.00  0.00           S  
HETATM    5  S2  UNL     1      -0.540  -0.738  -1.073  1.00  0.00           S  
HETATM    6  C4  UNL     1      -1.785   0.283  -0.356  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.849   1.643  -0.191  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.037   1.923   0.426  1.00  0.00           C  
HETATM    9  O1  UNL     1      -3.684   0.801   0.637  1.00  0.00           O  
HETATM   10  C7  UNL     1      -2.965  -0.209   0.182  1.00  0.00           C  
HETATM   11  C8  UNL     1      -3.424  -1.615   0.272  1.00  0.00           C  
HETATM   12  H1  UNL     1       3.371  -0.937   1.931  1.00  0.00           H  
HETATM   13  H2  UNL     1       4.763  -1.160   0.790  1.00  0.00           H  
HETATM   14  H3  UNL     1       4.156   0.508   1.083  1.00  0.00           H  
HETATM   15  H4  UNL     1       2.023  -1.345   0.135  1.00  0.00           H  
HETATM   16  H5  UNL     1       3.307  -0.987  -1.070  1.00  0.00           H  
HETATM   17  H6  UNL     1       3.029   1.381  -0.747  1.00  0.00           H  
HETATM   18  H7  UNL     1       1.780   1.154   0.525  1.00  0.00           H  
HETATM   19  H8  UNL     1      -1.057   2.306  -0.520  1.00  0.00           H  
HETATM   20  H9  UNL     1      -3.395   2.917   0.701  1.00  0.00           H  
HETATM   21  H10 UNL     1      -2.842  -2.231  -0.452  1.00  0.00           H  
HETATM   22  H11 UNL     1      -3.279  -2.000   1.318  1.00  0.00           H  
HETATM   23  H12 UNL     1      -4.513  -1.718   0.022  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15   16
CONECT    3    4   17   18
CONECT    4    5
CONECT    5    6
CONECT    6    7   10   10
CONECT    7    8    8   19
CONECT    8    9   20
CONECT    9   10
CONECT   10   11
CONECT   11   21   22   23
END
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SMILES for HMDB0037157 (2-Methyl-3-(propyldithio)furan)

CCCSSC1=C(C)OC=C1
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INCHI for HMDB0037157 (2-Methyl-3-(propyldithio)furan)

InChI=1S/C8H12OS2/c1-3-6-10-11-8-4-5-9-7(8)2/h4-5H,3,6H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-Methyl-3-(propyldithio)-furanHMDB
2-Methyl-3-furyl propyl disulfideHMDB
Disulfide, 2-methyl-3-furyl propylHMDB
FEMA 3607HMDB
Propyl 2-methyl-3-furyl disulfideHMDB
2-Methyl-3-(propyldisulphanyl)furanGenerator
Chemical FormulaC8H12OS2
Average Molecular Weight188.31
Monoisotopic Molecular Weight188.032956386
IUPAC Name2-methyl-3-(propyldisulfanyl)furan
Traditional Name2-methyl-3-(propyldisulfanyl)furan
CAS Registry Number61197-09-9
SMILES
CCCSSC1=C(C)OC=C1
InChI Identifier
InChI=1S/C8H12OS2/c1-3-6-10-11-8-4-5-9-7(8)2/h4-5H,3,6H2,1-2H3
InChI KeyYFPPCUTVJGGSQC-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassHeteroaromatic compounds
Sub ClassNot Available
Direct ParentHeteroaromatic compounds
Alternative Parents
Substituents
  • Heteroaromatic compound
  • Furan
  • Organic disulfide
  • Oxacycle
  • Sulfenyl compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial applicationBiological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.061 g/LALOGPS
logP3.67ALOGPS
logP3.16ChemAxon
logS-3.5ALOGPS
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area13.14 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity51.71 m³·mol⁻¹ChemAxon
Polarizability20.28 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+141.02531661259
DarkChem[M-H]-136.00931661259
DeepCCS[M+H]+140.61330932474
DeepCCS[M-H]-136.71530932474
DeepCCS[M-2H]-174.41430932474
DeepCCS[M+Na]+149.81830932474
AllCCS[M+H]+137.532859911
AllCCS[M+H-H2O]+133.432859911
AllCCS[M+NH4]+141.332859911
AllCCS[M+Na]+142.432859911
AllCCS[M-H]-140.332859911
AllCCS[M+Na-2H]-141.732859911
AllCCS[M+HCOO]-143.432859911

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, 2022.5.44 minutes32390414
Predicted by Siyang on May 30, 202217.1075 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.48 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1964.0 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid620.2 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid229.3 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid394.6 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid238.6 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid595.5 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 Acid786.4 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)302.7 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1342.7 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid481.4 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1476.8 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid481.4 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid447.1 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate566.7 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA616.1 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water54.5 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Methyl-3-(propyldithio)furanCCCSSC1=C(C)OC=C11755.8Standard polar33892256
2-Methyl-3-(propyldithio)furanCCCSSC1=C(C)OC=C11345.4Standard non polar33892256
2-Methyl-3-(propyldithio)furanCCCSSC1=C(C)OC=C11332.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methyl-3-(propyldithio)furan GC-MS (Non-derivatized) - 70eV, Positivesplash10-03dl-9800000000-02df8fbc070b9ee33cd02017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methyl-3-(propyldithio)furan GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-3-(propyldithio)furan 10V, Positive-QTOFsplash10-000i-3900000000-6898993e753cfa4a088c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-3-(propyldithio)furan 20V, Positive-QTOFsplash10-0006-8900000000-dbc80de5f810130711d42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-3-(propyldithio)furan 40V, Positive-QTOFsplash10-02mj-9200000000-54527cb277d1a80b63c12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-3-(propyldithio)furan 10V, Negative-QTOFsplash10-000i-1900000000-b3d5d9cf6bcc66b3e0af2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-3-(propyldithio)furan 20V, Negative-QTOFsplash10-08or-9500000000-15ec03ff7f4f1a34533d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-3-(propyldithio)furan 40V, Negative-QTOFsplash10-0gw0-9600000000-0e247516df9857cbde2d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-3-(propyldithio)furan 10V, Positive-QTOFsplash10-03di-1900000000-834d8d65f7acb68073272021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-3-(propyldithio)furan 20V, Positive-QTOFsplash10-03di-5900000000-eac1e1379e02a7e87e252021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-3-(propyldithio)furan 40V, Positive-QTOFsplash10-01oy-9300000000-b792f8f77f7fcc87ecd32021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-3-(propyldithio)furan 10V, Negative-QTOFsplash10-0229-9500000000-f91f22f502d5f0b1dd412021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-3-(propyldithio)furan 20V, Negative-QTOFsplash10-00b9-9000000000-fc8dea0d94676c8b9d272021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-3-(propyldithio)furan 40V, Negative-QTOFsplash10-00di-9000000000-dac13718525daa8ea49b2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Membrane
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 IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB016152
KNApSAcK IDNot Available
Chemspider ID39721
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound43579
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .