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Showing metabocard for 2-Vinylthiophene (HMDB0029726)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:32:16 UTC
Update Date2023-02-21 17:19:08 UTC
HMDB IDHMDB0029726
Secondary Accession Numbers
  • HMDB29726
Metabolite Identification
Common Name2-Vinylthiophene
Description2-Vinylthiophene 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-Vinylthiophene.
Structure
Data?1676999948
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0029726 (2-Vinylthiophene)

  Mrv0541 02241214412D          

  7  7  0  0  0  0            999 V2000
   -0.4530    0.6184    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2780    0.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2780   -0.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4530   -0.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0420   -0.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7830   -0.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2780    0.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
M  END
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3D MOL for HMDB0029726 (2-Vinylthiophene)

HMDB0029726
     RDKit          3D
2-Vinylthiophene
 13 13  0  0  0  0  0  0  0  0999 V2000
    2.5204   -0.6460   -0.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6985    0.3351    0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2398    0.0877    0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7818    0.9546    0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0350    0.4737    0.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1899   -0.8320   -0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5821   -1.3673   -0.3558 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1268   -1.6087   -0.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5768   -0.4767   -0.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0137    1.3299    0.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5189    2.0097    0.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9205    1.1092    0.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1479   -1.3692   -0.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  3  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  4 11  1  0
  5 12  1  0
  6 13  1  0
M  END
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3D SDF for HMDB0029726 (2-Vinylthiophene)

  Mrv0541 02241214412D          

  7  7  0  0  0  0            999 V2000
   -0.4530    0.6184    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2780    0.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2780   -0.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4530   -0.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0420   -0.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7830   -0.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2780    0.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029726

> <DATABASE_NAME>
hmdb

> <SMILES>
C=CC1=CC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C6H6S/c1-2-6-4-3-5-7-6/h2-5H,1H2

> <INCHI_KEY>
ORNUPNRNNSVZTC-UHFFFAOYSA-N

> <FORMULA>
C6H6S

> <MOLECULAR_WEIGHT>
110.177

> <EXACT_MASS>
110.019020882

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
11.805255693837893

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-ethenylthiophene

> <ALOGPS_LOGP>
2.44

> <JCHEM_LOGP>
2.622829257

> <ALOGPS_LOGS>
-2.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.871387203059642

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
32.63419999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.83e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-ethenylthiophene

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0029726 (2-Vinylthiophene)

HMDB0029726
     RDKit          3D
2-Vinylthiophene
 13 13  0  0  0  0  0  0  0  0999 V2000
    2.5204   -0.6460   -0.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6985    0.3351    0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2398    0.0877    0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7818    0.9546    0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0350    0.4737    0.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1899   -0.8320   -0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5821   -1.3673   -0.3558 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1268   -1.6087   -0.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5768   -0.4767   -0.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0137    1.3299    0.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5189    2.0097    0.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9205    1.1092    0.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1479   -1.3692   -0.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  3  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  4 11  1  0
  5 12  1  0
  6 13  1  0
M  END
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PDB for HMDB0029726 (2-Vinylthiophene)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  S   UNK     0      -0.846   1.154   0.000  0.00  0.00           S+0
HETATM    2  C   UNK     0      -2.386   0.692   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.386  -0.846   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.846  -1.308   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.078  -0.076   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.462  -0.076   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.386   1.308   0.000  0.00  0.00           C+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    1    4    6                                                  
CONECT    6    5    7                                                       
CONECT    7    6                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   14    0
END
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3D PDB for HMDB0029726 (2-Vinylthiophene)

COMPND    HMDB0029726
HETATM    1  C1  UNL     1       2.520  -0.646  -0.248  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.699   0.335   0.043  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.240   0.088   0.017  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.782   0.955   0.282  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.035   0.474   0.187  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.190  -0.832  -0.164  1.00  0.00           C  
HETATM    7  S1  UNL     1      -0.582  -1.367  -0.356  1.00  0.00           S  
HETATM    8  H1  UNL     1       2.127  -1.609  -0.499  1.00  0.00           H  
HETATM    9  H2  UNL     1       3.577  -0.477  -0.232  1.00  0.00           H  
HETATM   10  H3  UNL     1       2.014   1.330   0.305  1.00  0.00           H  
HETATM   11  H4  UNL     1      -0.519   2.010   0.562  1.00  0.00           H  
HETATM   12  H5  UNL     1      -2.921   1.109   0.386  1.00  0.00           H  
HETATM   13  H6  UNL     1      -3.148  -1.369  -0.283  1.00  0.00           H  
CONECT    1    2    2    8    9
CONECT    2    3   10
CONECT    3    4    4    7
CONECT    4    5   11
CONECT    5    6    6   12
CONECT    6    7   13
END
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SMILES for HMDB0029726 (2-Vinylthiophene)

C=CC1=CC=CS1
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INCHI for HMDB0029726 (2-Vinylthiophene)

InChI=1S/C6H6S/c1-2-6-4-3-5-7-6/h2-5H,1H2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-Ethenylthiophene, 9ciHMDB
Chemical FormulaC6H6S
Average Molecular Weight110.177
Monoisotopic Molecular Weight110.019020882
IUPAC Name2-ethenylthiophene
Traditional Name2-ethenylthiophene
CAS Registry Number1918-82-7
SMILES
C=CC1=CC=CS1
InChI Identifier
InChI=1S/C6H6S/c1-2-6-4-3-5-7-6/h2-5H,1H2
InChI KeyORNUPNRNNSVZTC-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
  • Thiophene
  • Hydrocarbon derivative
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point151.00 to 152.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility521.5 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.731 (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 IDFDB000922
KNApSAcK IDNot Available
Chemspider ID453269
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound519642
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1656331
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.. .