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Showing metabocard for 2-(1-Mercaptoethyl)furan (HMDB0039586)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:05:24 UTC
Update Date2023-02-21 17:27:01 UTC
HMDB IDHMDB0039586
Secondary Accession Numbers
  • HMDB39586
Metabolite Identification
Common Name2-(1-Mercaptoethyl)furan
Description2-(1-Mercaptoethyl)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. Based on a literature review very few articles have been published on 2-(1-Mercaptoethyl)furan.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0039586 (2-(1-Mercaptoethyl)furan)

  Mrv0541 05061311152D          

  8  8  0  0  0  0            999 V2000
   -0.1467    2.3518    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
    0.5678    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
    1.2822    2.3518    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  6  3  2  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
M  END
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3D MOL for HMDB0039586 (2-(1-Mercaptoethyl)furan)

HMDB0039586
     RDKit          3D
2-(1-Mercaptoethyl)furan
 16 16  0  0  0  0  0  0  0  0999 V2000
   -1.8845    0.6599   -0.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2372   -0.6119   -0.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8818   -1.0415    1.3845 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2426   -0.4241   -0.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8891    0.4785    0.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2410    0.3412    0.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3750   -0.6459   -0.5617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1708   -1.0519   -0.8575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3395    1.0025   -1.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9299    0.5144   -0.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7682    1.4272    0.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4809   -1.4016   -0.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1203   -0.3592    2.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3974    1.1616    1.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9965    0.9286    0.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3299   -0.9778   -0.9534 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  4  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  3 13  1  0
  5 14  1  0
  6 15  1  0
  7 16  1  0
M  END
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3D SDF for HMDB0039586 (2-(1-Mercaptoethyl)furan)

  Mrv0541 05061311152D          

  8  8  0  0  0  0            999 V2000
   -0.1467    2.3518    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
    0.5678    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
    1.2822    2.3518    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  6  3  2  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039586

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(S)C1=CC=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C6H8OS/c1-5(8)6-3-2-4-7-6/h2-5,8H,1H3

> <INCHI_KEY>
PIIMQPHZYYVEMS-UHFFFAOYSA-N

> <FORMULA>
C6H8OS

> <MOLECULAR_WEIGHT>
128.192

> <EXACT_MASS>
128.029585568

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
13.665770856139208

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(furan-2-yl)ethane-1-thiol

> <ALOGPS_LOGP>
2.31

> <JCHEM_LOGP>
1.752355419

> <ALOGPS_LOGS>
-2.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.608804391447798

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3149937952622435

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
35.83840000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(furan-2-yl)ethanethiol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0039586 (2-(1-Mercaptoethyl)furan)

HMDB0039586
     RDKit          3D
2-(1-Mercaptoethyl)furan
 16 16  0  0  0  0  0  0  0  0999 V2000
   -1.8845    0.6599   -0.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2372   -0.6119   -0.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8818   -1.0415    1.3845 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2426   -0.4241   -0.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8891    0.4785    0.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2410    0.3412    0.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3750   -0.6459   -0.5617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1708   -1.0519   -0.8575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3395    1.0025   -1.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9299    0.5144   -0.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7682    1.4272    0.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4809   -1.4016   -0.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1203   -0.3592    2.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3974    1.1616    1.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9965    0.9286    0.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3299   -0.9778   -0.9534 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  4  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  3 13  1  0
  5 14  1  0
  6 15  1  0
  7 16  1  0
M  END
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PDB for HMDB0039586 (2-(1-Mercaptoethyl)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      -0.274   4.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.186   1.175   0.000  0.00  0.00           O+0
HETATM    8  S   UNK     0       2.393   4.390   0.000  0.00  0.00           S+0
CONECT    1    5                                                            
CONECT    2    3    4                                                       
CONECT    3    2    6                                                       
CONECT    4    2    7                                                       
CONECT    5    1    6    8                                                  
CONECT    6    3    5    7                                                  
CONECT    7    4    6                                                       
CONECT    8    5                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
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3D PDB for HMDB0039586 (2-(1-Mercaptoethyl)furan)

COMPND    HMDB0039586
HETATM    1  C1  UNL     1      -1.885   0.660  -0.703  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.237  -0.612  -0.250  1.00  0.00           C  
HETATM    3  S1  UNL     1      -1.882  -1.042   1.385  1.00  0.00           S  
HETATM    4  C3  UNL     1       0.243  -0.424  -0.184  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.889   0.478   0.630  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.241   0.341   0.394  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.375  -0.646  -0.562  1.00  0.00           C  
HETATM    8  O1  UNL     1       1.171  -1.052  -0.857  1.00  0.00           O  
HETATM    9  H1  UNL     1      -1.339   1.002  -1.615  1.00  0.00           H  
HETATM   10  H2  UNL     1      -2.930   0.514  -0.994  1.00  0.00           H  
HETATM   11  H3  UNL     1      -1.768   1.427   0.106  1.00  0.00           H  
HETATM   12  H4  UNL     1      -1.481  -1.402  -0.988  1.00  0.00           H  
HETATM   13  H5  UNL     1      -1.120  -0.359   2.370  1.00  0.00           H  
HETATM   14  H6  UNL     1       0.397   1.162   1.322  1.00  0.00           H  
HETATM   15  H7  UNL     1       2.996   0.929   0.898  1.00  0.00           H  
HETATM   16  H8  UNL     1       3.330  -0.978  -0.953  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3    4   12
CONECT    3   13
CONECT    4    5    5    8
CONECT    5    6   14
CONECT    6    7    7   15
CONECT    7    8   16
END
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SMILES for HMDB0039586 (2-(1-Mercaptoethyl)furan)

CC(S)C1=CC=CO1
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INCHI for HMDB0039586 (2-(1-Mercaptoethyl)furan)

InChI=1S/C6H8OS/c1-5(8)6-3-2-4-7-6/h2-5,8H,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3-(beta-D-Ribofuranosyl)adenineHMDB
3-beta-D-Ribofuranosyl-3H-purin-6-amineHMDB
3-IsoadenosineHMDB
a-Methyl-2-furanmethanethiol, 9ciHMDB
Chemical FormulaC6H8OS
Average Molecular Weight128.192
Monoisotopic Molecular Weight128.029585568
IUPAC Name1-(furan-2-yl)ethane-1-thiol
Traditional Name1-(furan-2-yl)ethanethiol
CAS Registry Number96631-04-8
SMILES
CC(S)C1=CC=CO1
InChI Identifier
InChI=1S/C6H8OS/c1-5(8)6-3-2-4-7-6/h2-5,8H,1H3
InChI KeyPIIMQPHZYYVEMS-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
  • Alkylthiol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point139.00 to 140.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility1074 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.439 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
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 IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB019211
KNApSAcK IDNot Available
Chemspider ID458721
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound526185
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1651241
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.. .