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Showing metabocard for Liquid thiophthene (HMDB0029716)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:32:13 UTC
Update Date2023-02-21 17:19:06 UTC
HMDB IDHMDB0029716
Secondary Accession Numbers
  • HMDB29716
Metabolite Identification
Common NameLiquid thiophthene
DescriptionLiquid thiophthene, also known as 1,6-thiophthene, belongs to the class of organic compounds known as thienothiophenes. These are organic compounds containing two thiophene rings fused to each other. Based on a literature review very few articles have been published on Liquid thiophthene.
Structure
Data?1676999946
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0029716 (Liquid thiophthene)


  Mrv0541 02241219402D          

  8  9  0  0  0  0            999 V2000
   -0.3709   -0.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8659    0.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3709    1.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4534    0.9480    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3709    0.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8659   -0.5355    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4534   -1.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3709   -0.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  1  8  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
M  END
Download

3D MOL for HMDB0029716 (Liquid thiophthene)

HMDB0029716
     RDKit          3D
Liquid thiophthene
 12 13  0  0  0  0  0  0  0  0999 V2000
   -2.3271    0.2175    0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2729   -0.6374   -0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0015   -0.1031   -0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2570   -0.6693   -0.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3297    0.1638   -0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6685    1.7225    0.0907 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0179    1.2672    0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6215    1.7583    0.1309 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4029   -0.0664    0.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5400   -1.7345   -0.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4960   -1.7724   -0.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3968   -0.1462   -0.0485 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  1  1  0
  7  3  2  0
  1  9  1  0
  2 10  1  0
  4 11  1  0
  5 12  1  0
M  END
Download

3D SDF for HMDB0029716 (Liquid thiophthene)


  Mrv0541 02241219402D          

  8  9  0  0  0  0            999 V2000
   -0.3709   -0.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8659    0.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3709    1.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4534    0.9480    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3709    0.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8659   -0.5355    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4534   -1.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3709   -0.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  1  8  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029716

> <DATABASE_NAME>
hmdb

> <SMILES>
S1C=CC2=C1SC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C6H4S2/c1-3-7-6-5(1)2-4-8-6/h1-4H

> <INCHI_KEY>
YHBTXTFFTYXOFV-UHFFFAOYSA-N

> <FORMULA>
C6H4S2

> <MOLECULAR_WEIGHT>
140.226

> <EXACT_MASS>
139.975441508

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
13.91362707286954

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
thieno[2,3-b]thiophene

> <ALOGPS_LOGP>
3.09

> <JCHEM_LOGP>
2.9850160809999995

> <ALOGPS_LOGS>
-2.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-8.459906429944052

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
35.428399999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thieno[2,3-b]thiophene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0029716 (Liquid thiophthene)

HMDB0029716
     RDKit          3D
Liquid thiophthene
 12 13  0  0  0  0  0  0  0  0999 V2000
   -2.3271    0.2175    0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2729   -0.6374   -0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0015   -0.1031   -0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2570   -0.6693   -0.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3297    0.1638   -0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6685    1.7225    0.0907 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0179    1.2672    0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6215    1.7583    0.1309 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4029   -0.0664    0.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5400   -1.7345   -0.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4960   -1.7724   -0.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3968   -0.1462   -0.0485 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  1  1  0
  7  3  2  0
  1  9  1  0
  2 10  1  0
  4 11  1  0
  5 12  1  0
M  END
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PDB for HMDB0029716 (Liquid thiophthene)

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  C   UNK     0      -0.692  -0.230   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.616   1.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.692   2.232   0.000  0.00  0.00           C+0
HETATM    4  S   UNK     0       0.846   1.770   0.000  0.00  0.00           S+0
HETATM    5  C   UNK     0       0.692   0.230   0.000  0.00  0.00           C+0
HETATM    6  S   UNK     0       1.616  -1.000   0.000  0.00  0.00           S+0
HETATM    7  C   UNK     0       0.846  -2.232   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.692  -1.770   0.000  0.00  0.00           C+0
CONECT    1    2    5    8                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    1    4    6                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    1    7                                                       
MASTER        0    0    0    0    0    0    0    0    8    0   18    0
END
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3D PDB for HMDB0029716 (Liquid thiophthene)

COMPND    HMDB0029716
HETATM    1  C1  UNL     1      -2.327   0.217   0.041  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.273  -0.637  -0.026  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.002  -0.103  -0.007  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.257  -0.669  -0.057  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.330   0.164  -0.016  1.00  0.00           C  
HETATM    6  S1  UNL     1       1.669   1.722   0.091  1.00  0.00           S  
HETATM    7  C6  UNL     1       0.018   1.267   0.081  1.00  0.00           C  
HETATM    8  S2  UNL     1      -1.622   1.758   0.131  1.00  0.00           S  
HETATM    9  H1  UNL     1      -3.403  -0.066   0.035  1.00  0.00           H  
HETATM   10  H2  UNL     1      -1.540  -1.735  -0.093  1.00  0.00           H  
HETATM   11  H3  UNL     1       1.496  -1.772  -0.130  1.00  0.00           H  
HETATM   12  H4  UNL     1       3.397  -0.146  -0.048  1.00  0.00           H  
CONECT    1    2    2    8    9
CONECT    2    3   10
CONECT    3    4    7    7
CONECT    4    5    5   11
CONECT    5    6   12
CONECT    6    7
CONECT    7    8
END
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SMILES for HMDB0029716 (Liquid thiophthene)

S1C=CC2=C1SC=C2
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INCHI for HMDB0029716 (Liquid thiophthene)

InChI=1S/C6H4S2/c1-3-7-6-5(1)2-4-8-6/h1-4H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1,6-ThiophtheneHMDB
Thieno(2,3-b)thiopheneHMDB
Chemical FormulaC6H4S2
Average Molecular Weight140.226
Monoisotopic Molecular Weight139.975441508
IUPAC Namethieno[2,3-b]thiophene
Traditional Namethieno[2,3-b]thiophene
CAS Registry Number250-84-0
SMILES
S1C=CC2=C1SC=C2
InChI Identifier
InChI=1S/C6H4S2/c1-3-7-6-5(1)2-4-8-6/h1-4H
InChI KeyYHBTXTFFTYXOFV-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as thienothiophenes. These are organic compounds containing two thiophene rings fused to each other.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassThienothiophenes
Sub ClassNot Available
Direct ParentThienothiophenes
Alternative Parents
Substituents
  • Thienothiophene
  • Heteroaromatic compound
  • Thiophene
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting Point7.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Boiling Point226.00 to 227.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility333.3 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.043 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.22 g/LALOGPS
logP3.09ALOGPS
logP2.99ChemAxon
logS-2.8ALOGPS
pKa (Strongest Basic)-8.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity35.43 m³·mol⁻¹ChemAxon
Polarizability13.91 ųChemAxon
Number of Rings2ChemAxon
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]+123.01431661259
DarkChem[M-H]-116.20831661259
DeepCCS[M+H]+122.40430932474
DeepCCS[M-H]-120.0430932474
DeepCCS[M-2H]-156.21330932474
DeepCCS[M+Na]+130.88330932474
AllCCS[M+H]+123.432859911
AllCCS[M+H-H2O]+118.532859911
AllCCS[M+NH4]+127.932859911
AllCCS[M+Na]+129.232859911
AllCCS[M-H]-122.332859911
AllCCS[M+Na-2H]-124.132859911
AllCCS[M+HCOO]-126.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Liquid thiophtheneS1C=CC2=C1SC=C21874.4Standard polar33892256
Liquid thiophtheneS1C=CC2=C1SC=C21151.5Standard non polar33892256
Liquid thiophtheneS1C=CC2=C1SC=C21220.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Liquid thiophthene 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 - Liquid thiophthene 10V, Positive-QTOFsplash10-0006-0900000000-55955b92b792551939fe2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Liquid thiophthene 20V, Positive-QTOFsplash10-0006-0900000000-55955b92b792551939fe2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Liquid thiophthene 40V, Positive-QTOFsplash10-0006-0900000000-55955b92b792551939fe2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Liquid thiophthene 10V, Negative-QTOFsplash10-000i-0900000000-e0eb4665878bdf182d802016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Liquid thiophthene 20V, Negative-QTOFsplash10-000i-0900000000-e0eb4665878bdf182d802016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Liquid thiophthene 40V, Negative-QTOFsplash10-000i-0900000000-e0eb4665878bdf182d802016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Liquid thiophthene 10V, Negative-QTOFsplash10-000i-0900000000-f3a9eff109c6a58664932021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Liquid thiophthene 20V, Negative-QTOFsplash10-000i-0900000000-f3a9eff109c6a58664932021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Liquid thiophthene 40V, Negative-QTOFsplash10-000i-0900000000-f3a9eff109c6a58664932021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Liquid thiophthene 10V, Positive-QTOFsplash10-0006-0900000000-92d22bb8bd2f9057f84d2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Liquid thiophthene 20V, Positive-QTOFsplash10-0006-0900000000-92d22bb8bd2f9057f84d2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Liquid thiophthene 40V, Positive-QTOFsplash10-0006-1900000000-1c324783f2f9e53e8b5e2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX 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 IDFDB000910
KNApSAcK IDNot Available
Chemspider ID119839
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound136062
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1120131
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.. .