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Showing metabocard for Tetrahydrothiophene sulfoxide (HMDB0341199)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2022-09-09 19:38:45 UTC
Update Date2022-09-22 18:35:06 UTC
HMDB IDHMDB0341199
Secondary Accession NumbersNone
Metabolite Identification
Common NameTetrahydrothiophene sulfoxide
DescriptionTetrahydrothiophene sulfoxide belongs to the class of organic compounds known as thiolanes. These are organic compounds containing thiolane, a five-member saturated ring containing four carbon atoms and a sulfur atom. Based on a literature review a significant number of articles have been published on Tetrahydrothiophene sulfoxide.
Structure
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MOLSDFPDBSMILESInChI

MOL for HMDB0341199 (Tetrahydrothiophene sulfoxide)


  Mrv1652309092222172D          

  7  7  0  0  0  0            999 V2000
    0.5678    2.7643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 S   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
    0.9803   -0.1553    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
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  3  7  1  0  0  0  0
M  END
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3D MOL for HMDB0341199 (Tetrahydrothiophene sulfoxide)

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3D SDF for HMDB0341199 (Tetrahydrothiophene sulfoxide)

  Mrv1652309092222172D          

  7  7  0  0  0  0            999 V2000
    0.5678    2.7643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 S   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
    0.9803   -0.1553    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
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  3  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0341199

> <DATABASE_NAME>
hmdb

> <SMILES>
O=S=S1CCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C4H8OS2/c5-6-7-3-1-2-4-7/h1-4H2

> <INCHI_KEY>
LMOUVAHDYFZTCE-UHFFFAOYSA-N

> <FORMULA>
C4H8OS2

> <MOLECULAR_WEIGHT>
136.23

> <EXACT_MASS>
136.001657226

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
13.49063101387171

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-sulfinyl-1lambda4-thiolane

> <JCHEM_LOGP>
-0.1032912016666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
33.9666

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
1-sulfinyl-1lambda4-thiolane

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for HMDB0341199 (Tetrahydrothiophene sulfoxide)
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PDB for HMDB0341199 (Tetrahydrothiophene sulfoxide)
HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  O   UNK     0       1.060   5.160   0.000  0.00  0.00           O+0
HETATM    2  S   UNK     0       1.060   3.620   0.000  0.00  0.00           S+0
HETATM    3  S   UNK     0       1.060   2.080   0.000  0.00  0.00           S+0
HETATM    4  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    3                                                       
MASTER        0    0    0    0    0    0    0    0    7    0   14    0
END

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3D PDB for HMDB0341199 (Tetrahydrothiophene sulfoxide)
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SMILES for HMDB0341199 (Tetrahydrothiophene sulfoxide)
O=S=S1CCCC1
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INCHI for HMDB0341199 (Tetrahydrothiophene sulfoxide)
InChI=1S/C4H8OS2/c5-6-7-3-1-2-4-7/h1-4H2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Tetrahydrothiophene sulphoxideGenerator
Chemical FormulaC4H8OS2
Average Molecular Weight136.23
Monoisotopic Molecular Weight136.001657226
IUPAC Name1-sulfinyl-1lambda4-thiolane
Traditional Name1-sulfinyl-1lambda4-thiolane
CAS Registry NumberNot Available
SMILES
O=S=S1CCCC1
InChI Identifier
InChI=1S/C4H8OS2/c5-6-7-3-1-2-4-7/h1-4H2
InChI KeyLMOUVAHDYFZTCE-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as thiolanes. These are organic compounds containing thiolane, a five-member saturated ring containing four carbon atoms and a sulfur atom.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassThiolanes  
Sub ClassNot Available
Direct ParentThiolanes  
Alternative Parents
Substituents
  • Thiolane
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-0.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity33.97 m³·mol⁻¹ChemAxon
Polarizability13.49 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties
Predicted Retention Times 
Not Available
Predicted Kovats Retention Indices
Not Available
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
    • 

  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal  details
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal  details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound129676295  
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Neto FC, Raftery D: Expanding Urinary Metabolite Annotation through Integrated Mass Spectral Similarity Networking. Anal Chem. 2021 Sep 7;93(35):12001-12010. doi: 10.1021/acs.analchem.1c02041. Epub 2021 Aug 26. [PubMed:34436864  ]