Hmdb loader

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

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Show more...Show more...Show more...
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
Download

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
Download

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
Download

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
Download

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

CC(C)SCC1=CC=CO1
Download

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
Download
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
Predicted Chromatographic Properties
Spectra
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.. .