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Showing metabocard for 2,3-Dihydrothiophene (HMDB0033875)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:38:54 UTC
Update Date2023-02-21 17:23:44 UTC
HMDB IDHMDB0033875
Secondary Accession Numbers
  • HMDB33875
Metabolite Identification
Common Name2,3-Dihydrothiophene
Description2,3-Dihydrothiophene belongs to the class of organic compounds known as dihydrothiophenes. Dihydrothiophenes are compounds containing a dihydrothiophene moiety, which is a thiophene derivative with only one double bond. Based on a literature review a significant number of articles have been published on 2,3-Dihydrothiophene.
Structure
Data?1677000223
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0033875 (2,3-Dihydrothiophene)


  Mrv0541 05061307252D          

  5  5  0  0  0  0            999 V2000
    1.2352    0.6294    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
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
M  END
Download

3D MOL for HMDB0033875 (2,3-Dihydrothiophene)

HMDB0033875
     RDKit          3D
2,3-Dihydrothiophene
 11 11  0  0  0  0  0  0  0  0999 V2000
    0.8371    0.7370    0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4589   -0.3165    0.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1875   -1.5221    0.8725 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0186   -0.7886   -0.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6295    0.6433   -0.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3920    1.6656   -0.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5019   -0.4853    0.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0330   -1.0335   -0.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6786   -1.1479   -1.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0089    1.3353   -0.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0086    0.9127    0.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  1  6  1  0
  2  7  1  0
  4  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
M  END
Download

3D SDF for HMDB0033875 (2,3-Dihydrothiophene)


  Mrv0541 05061307252D          

  5  5  0  0  0  0            999 V2000
    1.2352    0.6294    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
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033875

> <DATABASE_NAME>
hmdb

> <SMILES>
C1CC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C4H6S/c1-2-4-5-3-1/h1,3H,2,4H2

> <INCHI_KEY>
OXBLVCZKDOZZOJ-UHFFFAOYSA-N

> <FORMULA>
C4H6S

> <MOLECULAR_WEIGHT>
86.155

> <EXACT_MASS>
86.019020882

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
9.258397518859454

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-dihydrothiophene

> <ALOGPS_LOGP>
1.68

> <JCHEM_LOGP>
1.149539193

> <ALOGPS_LOGS>
-1.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
26.816000000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.58e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-dihydrothiophene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0033875 (2,3-Dihydrothiophene)

HMDB0033875
     RDKit          3D
2,3-Dihydrothiophene
 11 11  0  0  0  0  0  0  0  0999 V2000
    0.8371    0.7370    0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4589   -0.3165    0.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1875   -1.5221    0.8725 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0186   -0.7886   -0.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6295    0.6433   -0.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3920    1.6656   -0.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5019   -0.4853    0.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0330   -1.0335   -0.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6786   -1.1479   -1.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0089    1.3353   -0.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0086    0.9127    0.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  1  6  1  0
  2  7  1  0
  4  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
M  END
Download

PDB for HMDB0033875 (2,3-Dihydrothiophene)

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       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.060   2.080   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      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM    5  S   UNK     0       0.290  -0.290   0.000  0.00  0.00           S+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    5                                                       
CONECT    5    3    4                                                       
MASTER        0    0    0    0    0    0    0    0    5    0   10    0
END
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3D PDB for HMDB0033875 (2,3-Dihydrothiophene)

COMPND    HMDB0033875
HETATM    1  C1  UNL     1       0.837   0.737   0.009  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.459  -0.316   0.488  1.00  0.00           C  
HETATM    3  S1  UNL     1       0.188  -1.522   0.873  1.00  0.00           S  
HETATM    4  C3  UNL     1      -1.019  -0.789  -0.337  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.630   0.643  -0.070  1.00  0.00           C  
HETATM    6  H1  UNL     1       1.392   1.666  -0.326  1.00  0.00           H  
HETATM    7  H2  UNL     1       2.502  -0.485   0.642  1.00  0.00           H  
HETATM    8  H3  UNL     1      -2.033  -1.033  -0.058  1.00  0.00           H  
HETATM    9  H4  UNL     1      -0.679  -1.148  -1.315  1.00  0.00           H  
HETATM   10  H5  UNL     1      -1.009   1.335  -0.848  1.00  0.00           H  
HETATM   11  H6  UNL     1      -1.009   0.913   0.943  1.00  0.00           H  
CONECT    1    2    2    5    6
CONECT    2    3    7
CONECT    3    4
CONECT    4    5    8    9
CONECT    5   10   11
END
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SMILES for HMDB0033875 (2,3-Dihydrothiophene)

C1CC=CS1
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INCHI for HMDB0033875 (2,3-Dihydrothiophene)

InChI=1S/C4H6S/c1-2-4-5-3-1/h1,3H,2,4H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2,3-dihydro-ThiopheneHMDB
dihydro-2-(3H)-ThiopheneHMDB
Chemical FormulaC4H6S
Average Molecular Weight86.155
Monoisotopic Molecular Weight86.019020882
IUPAC Name2,3-dihydrothiophene
Traditional Name2,3-dihydrothiophene
CAS Registry Number1120-59-8
SMILES
C1CC=CS1
InChI Identifier
InChI=1S/C4H6S/c1-2-4-5-3-1/h1,3H,2,4H2
InChI KeyOXBLVCZKDOZZOJ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dihydrothiophenes. Dihydrothiophenes are compounds containing a dihydrothiophene moiety, which is a thiophene derivative with only one double bond.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDihydrothiophenes
Sub ClassNot Available
Direct ParentDihydrothiophenes
Alternative Parents
Substituents
  • 2,3-dihydrothiophene
  • Thioenolether
  • Hydrocarbon derivative
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic 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 PointNot AvailableNot Available
Water Solubility3162 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility4.58 g/LALOGPS
logP1.68ALOGPS
logP1.15ChemAxon
logS-1.3ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity26.82 m³·mol⁻¹ChemAxon
Polarizability9.26 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]+113.98431661259
DarkChem[M-H]-109.08331661259
DeepCCS[M+H]+123.58830932474
DeepCCS[M-H]-121.70230932474
DeepCCS[M-2H]-157.17530932474
DeepCCS[M+Na]+131.19730932474
AllCCS[M+H]+114.932859911
AllCCS[M+H-H2O]+109.632859911
AllCCS[M+NH4]+119.832859911
AllCCS[M+Na]+121.232859911
AllCCS[M-H]-127.132859911
AllCCS[M+Na-2H]-131.632859911
AllCCS[M+HCOO]-136.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,3-DihydrothiopheneC1CC=CS11095.2Standard polar33892256
2,3-DihydrothiopheneC1CC=CS1785.0Standard non polar33892256
2,3-DihydrothiopheneC1CC=CS1785.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,3-Dihydrothiophene GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-9000000000-6b8e5d33ef7585e86a702017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,3-Dihydrothiophene 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 - 2,3-Dihydrothiophene 10V, Positive-QTOFsplash10-000i-9000000000-84133172bbfcbced81f32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dihydrothiophene 20V, Positive-QTOFsplash10-000i-9000000000-f677982606020b79e0ce2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dihydrothiophene 40V, Positive-QTOFsplash10-000i-9000000000-b1dc99a75c6efc6bd7652016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dihydrothiophene 10V, Negative-QTOFsplash10-000i-9000000000-ee98d7dffe5304c4e54e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dihydrothiophene 20V, Negative-QTOFsplash10-000i-9000000000-7ac4e1ae1df520b708992016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dihydrothiophene 40V, Negative-QTOFsplash10-0a4i-9000000000-fbbe31551857c39442a92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dihydrothiophene 10V, Positive-QTOFsplash10-000i-9000000000-3dd3840a8b40a0bb75692021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dihydrothiophene 20V, Positive-QTOFsplash10-000i-9000000000-641d80758077d2075f5b2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dihydrothiophene 40V, Positive-QTOFsplash10-0002-9000000000-38213b7bc79d330880702021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dihydrothiophene 10V, Negative-QTOFsplash10-000i-9000000000-b109ffae8b5133910e5b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dihydrothiophene 20V, Negative-QTOFsplash10-0019-9000000000-9fe8ec29988a33e72baa2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dihydrothiophene 40V, Negative-QTOFsplash10-001i-9000000000-9eefc2b535f7fadddbac2021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart 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
  • 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 IDFDB012067
KNApSAcK IDNot Available
Chemspider ID120627
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link2,3-Dihydrothiophene
METLIN IDNot Available
PubChem Compound136880
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1838991
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.. .