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Showing metabocard for 2-[(Isopropylthio)methyl]furan (HMDB0036181)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:14:30 UTC
Update Date2023-02-21 17:25:11 UTC
HMDB IDHMDB0036181
Secondary Accession Numbers
  • HMDB36181
Metabolite Identification
Common Name2-[(Isopropylthio)methyl]furan
Description2-[(Isopropylthio)methyl]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-[(Isopropylthio)methyl]furan is a coffee, floral, and meaty tasting compound. Based on a literature review very few articles have been published on 2-[(Isopropylthio)methyl]furan.
Structure
Data?1677000311
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0036181 (2-[(Isopropylthio)methyl]furan)


  Mrv0541 05061308552D          

 10 10  0  0  0  0            999 V2000
   -0.8612    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  2  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  4  2  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  6  1  0  0  0  0
 10  7  1  0  0  0  0
M  END
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3D MOL for HMDB0036181 (2-[(Isopropylthio)methyl]furan)

HMDB0036181
     RDKit          3D
2-[(Isopropylthio)methyl]furan
 22 22  0  0  0  0  0  0  0  0999 V2000
   -2.4879   -0.2337   -0.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4336    0.8070   -0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0156    2.2010   -0.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7341    0.3201    1.3931 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1516   -1.2527    1.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3273   -0.9898    0.3511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5972   -0.5836    0.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4031   -0.4472   -0.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6128   -0.7704   -1.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4151   -1.0786   -0.9515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1390   -0.2926    0.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0507   -0.0192   -1.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9375   -1.2106   -0.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6201    0.7635   -0.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9924    2.7206   -1.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3359    2.8147    0.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0123    2.2050    0.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4663   -1.5710    2.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4612   -2.0507    0.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8874   -0.4086    1.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4296   -0.1527   -0.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9298   -0.7706   -2.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  6  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  3 17  1  0
  5 18  1  0
  5 19  1  0
  7 20  1  0
  8 21  1  0
  9 22  1  0
M  END
Download

3D SDF for HMDB0036181 (2-[(Isopropylthio)methyl]furan)


  Mrv0541 05061308552D          

 10 10  0  0  0  0            999 V2000
   -0.8612    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  2  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  4  2  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  6  1  0  0  0  0
 10  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036181

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)SCC1=CC=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C8H12OS/c1-7(2)10-6-8-4-3-5-9-8/h3-5,7H,6H2,1-2H3

> <INCHI_KEY>
WCHRNAKORAINOJ-UHFFFAOYSA-N

> <FORMULA>
C8H12OS

> <MOLECULAR_WEIGHT>
156.245

> <EXACT_MASS>
156.060885696

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
17.890211237274162

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(propan-2-ylsulfanyl)methyl]furan

> <ALOGPS_LOGP>
3.19

> <JCHEM_LOGP>
2.314440889333333

> <ALOGPS_LOGS>
-3.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.290062780825586

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
45.364200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(isopropylsulfanyl)methyl]furan

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0036181 (2-[(Isopropylthio)methyl]furan)

HMDB0036181
     RDKit          3D
2-[(Isopropylthio)methyl]furan
 22 22  0  0  0  0  0  0  0  0999 V2000
   -2.4879   -0.2337   -0.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4336    0.8070   -0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0156    2.2010   -0.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7341    0.3201    1.3931 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1516   -1.2527    1.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3273   -0.9898    0.3511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5972   -0.5836    0.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4031   -0.4472   -0.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6128   -0.7704   -1.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4151   -1.0786   -0.9515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1390   -0.2926    0.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0507   -0.0192   -1.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9375   -1.2106   -0.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6201    0.7635   -0.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9924    2.7206   -1.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3359    2.8147    0.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0123    2.2050    0.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4663   -1.5710    2.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4612   -2.0507    0.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8874   -0.4086    1.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4296   -0.1527   -0.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9298   -0.7706   -2.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  6  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  3 17  1  0
  5 18  1  0
  5 19  1  0
  7 20  1  0
  8 21  1  0
  9 22  1  0
M  END
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PDB for HMDB0036181 (2-[(Isopropylthio)methyl]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      -1.608   6.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.060   6.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.274   5.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.186   1.175   0.000  0.00  0.00           O+0
HETATM   10  S   UNK     0      -0.274   4.390   0.000  0.00  0.00           S+0
CONECT    1    7                                                            
CONECT    2    7                                                            
CONECT    3    4    5                                                       
CONECT    4    3    8                                                       
CONECT    5    3    9                                                       
CONECT    6    8   10                                                       
CONECT    7    1    2   10                                                  
CONECT    8    4    6    9                                                  
CONECT    9    5    8                                                       
CONECT   10    6    7                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0036181 (2-[(Isopropylthio)methyl]furan)

COMPND    HMDB0036181
HETATM    1  C1  UNL     1      -2.488  -0.234  -0.543  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.434   0.807  -0.230  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.016   2.201  -0.123  1.00  0.00           C  
HETATM    4  S1  UNL     1      -0.734   0.320   1.393  1.00  0.00           S  
HETATM    5  C4  UNL     1       0.152  -1.253   1.232  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.327  -0.990   0.351  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.597  -0.584   0.788  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.403  -0.447  -0.317  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.613  -0.770  -1.391  1.00  0.00           C  
HETATM   10  O1  UNL     1       1.415  -1.079  -0.952  1.00  0.00           O  
HETATM   11  H1  UNL     1      -3.139  -0.293   0.374  1.00  0.00           H  
HETATM   12  H2  UNL     1      -3.051  -0.019  -1.452  1.00  0.00           H  
HETATM   13  H3  UNL     1      -1.937  -1.211  -0.581  1.00  0.00           H  
HETATM   14  H4  UNL     1      -0.620   0.763  -0.987  1.00  0.00           H  
HETATM   15  H5  UNL     1      -1.992   2.721  -1.115  1.00  0.00           H  
HETATM   16  H6  UNL     1      -1.336   2.815   0.527  1.00  0.00           H  
HETATM   17  H7  UNL     1      -3.012   2.205   0.320  1.00  0.00           H  
HETATM   18  H8  UNL     1       0.466  -1.571   2.239  1.00  0.00           H  
HETATM   19  H9  UNL     1      -0.461  -2.051   0.805  1.00  0.00           H  
HETATM   20  H10 UNL     1       2.887  -0.409   1.824  1.00  0.00           H  
HETATM   21  H11 UNL     1       4.430  -0.153  -0.346  1.00  0.00           H  
HETATM   22  H12 UNL     1       2.930  -0.771  -2.440  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3    4   14
CONECT    3   15   16   17
CONECT    4    5
CONECT    5    6   18   19
CONECT    6    7    7   10
CONECT    7    8   20
CONECT    8    9    9   21
CONECT    9   10   22
END
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SMILES for HMDB0036181 (2-[(Isopropylthio)methyl]furan)

CC(C)SCC1=CC=CO1
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INCHI for HMDB0036181 (2-[(Isopropylthio)methyl]furan)

InChI=1S/C8H12OS/c1-7(2)10-6-8-4-3-5-9-8/h3-5,7H,6H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-Furylmethyl isopropyl sulfideHMDB
2-[[(1-Methylethyl)thio]methyl]furanHMDB
2-[[(1-Methylethyl)thio]methyl]furan, 9ciHMDB
FEMA 3161HMDB
Furfuryl isopropyl sulfideHMDB
2-[(Propan-2-ylsulphanyl)methyl]furanGenerator
Chemical FormulaC8H12OS
Average Molecular Weight156.245
Monoisotopic Molecular Weight156.060885696
IUPAC Name2-[(propan-2-ylsulfanyl)methyl]furan
Traditional Name2-[(isopropylsulfanyl)methyl]furan
CAS Registry Number1883-78-9
SMILES
CC(C)SCC1=CC=CO1
InChI Identifier
InChI=1S/C8H12OS/c1-7(2)10-6-8-4-3-5-9-8/h3-5,7H,6H2,1-2H3
InChI KeyWCHRNAKORAINOJ-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
  • Oxacycle
  • Dialkylthioether
  • Sulfenyl compound
  • Thioether
  • 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 Point79.00 to 80.00 °C. @ 12.00 mm HgThe Good Scents Company Information System
Water Solubility235.1 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.134 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.11 g/LALOGPS
logP3.19ALOGPS
logP2.31ChemAxon
logS-3.2ALOGPS
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area13.14 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity45.36 m³·mol⁻¹ChemAxon
Polarizability17.89 ųChemAxon
Number of Rings1ChemAxon
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]+133.72131661259
DarkChem[M-H]-128.58631661259
DeepCCS[M+H]+140.67230932474
DeepCCS[M-H]-138.50130932474
DeepCCS[M-2H]-174.28730932474
DeepCCS[M+Na]+149.20630932474
AllCCS[M+H]+131.032859911
AllCCS[M+H-H2O]+126.732859911
AllCCS[M+NH4]+135.032859911
AllCCS[M+Na]+136.232859911
AllCCS[M-H]-135.132859911
AllCCS[M+Na-2H]-137.032859911
AllCCS[M+HCOO]-139.032859911

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, 2022.5.42 minutes32390414
Predicted by Siyang on May 30, 202214.4995 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.98 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid36.9 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1743.2 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid520.9 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid186.7 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid336.4 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid145.7 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid583.9 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 Acid741.5 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)164.1 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1191.0 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid487.7 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1245.1 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid423.0 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid388.6 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate490.8 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA486.5 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water17.7 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-[(Isopropylthio)methyl]furanCC(C)SCC1=CC=CO11545.5Standard polar33892256
2-[(Isopropylthio)methyl]furanCC(C)SCC1=CC=CO11126.9Standard non polar33892256
2-[(Isopropylthio)methyl]furanCC(C)SCC1=CC=CO11101.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 2-[(Isopropylthio)methyl]furan EI-B (Non-derivatized)splash10-001i-9100000000-00f793439471b2cd53b72017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-[(Isopropylthio)methyl]furan EI-B (Non-derivatized)splash10-001i-9100000000-00f793439471b2cd53b72018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-[(Isopropylthio)methyl]furan GC-MS (Non-derivatized) - 70eV, Positivesplash10-001l-9200000000-f165debae413909657132017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-[(Isopropylthio)methyl]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-[(Isopropylthio)methyl]furan 10V, Positive-QTOFsplash10-0a4i-3900000000-e8a6f9caf44f974595bf2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-[(Isopropylthio)methyl]furan 20V, Positive-QTOFsplash10-0ar0-5900000000-b2b841ce84e3fc217ade2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-[(Isopropylthio)methyl]furan 40V, Positive-QTOFsplash10-002f-9000000000-7a9e8c3aa1537ed3fa0d2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-[(Isopropylthio)methyl]furan 10V, Negative-QTOFsplash10-0a4i-0900000000-dbb54b28a9b3c2b37c102016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-[(Isopropylthio)methyl]furan 20V, Negative-QTOFsplash10-0a4i-4900000000-96d860209fdb977a0bb72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-[(Isopropylthio)methyl]furan 40V, Negative-QTOFsplash10-0gx1-9100000000-ab94c8e058fc4911324a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-[(Isopropylthio)methyl]furan 10V, Positive-QTOFsplash10-000i-9000000000-1ca7fbeca547fbbe09e72021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-[(Isopropylthio)methyl]furan 20V, Positive-QTOFsplash10-001i-9300000000-8e666d33fb8c5cbe4c212021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-[(Isopropylthio)methyl]furan 40V, Positive-QTOFsplash10-001i-9000000000-8c2541cfc324cffbaad92021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-[(Isopropylthio)methyl]furan 10V, Negative-QTOFsplash10-0a4i-2900000000-1f2e37fbacfb6bb5f4092021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-[(Isopropylthio)methyl]furan 20V, Negative-QTOFsplash10-00di-9100000000-f3d108c25da716558c0e2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-[(Isopropylthio)methyl]furan 40V, Negative-QTOFsplash10-0300-9200000000-62803634458720971fd42021-09-25Wishart 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 IDFDB015035
KNApSAcK IDNot Available
Chemspider ID55221
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61282
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1024381
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.. .