2-Methyl-2-tetrahydrothiophenethiol
PubChem CID
526190
Structure
Molecular Formula
Synonyms
- 2-methylthiolane-2-thiol
- 2-methyl-2-tetrahydrothiophenethiol
- Tetrahydro-2-methyl-2-thiophenethiol
- 62308-60-5
- SCHEMBL812833
Molecular Weight
134.3 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2005-03-27
- Modify:2025-01-11
Description
Tetrahydro-2-methyl-2-thiophenethiol is a member of tetrahydrothiophenes.
Chemical Structure Depiction
2-methylthiolane-2-thiol
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C5H10S2/c1-5(6)3-2-4-7-5/h6H,2-4H2,1H3
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
SVPXVYCUWKYTRA-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
CC1(CCCS1)S
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C5H10S2
Computed by PubChem 2.1 (PubChem release 2019.06.18)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
134.3 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
2
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
0
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
134.02239267 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
134.02239267 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
26.3 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
7
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
72.5
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.01.04)
Standard non-polar
1025
Standard polar
1488
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
- Cytoplasm
- Extracellular
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=SVPXVYCUWKYTRA-UHFFFAOYSA-N
- CAS Common ChemistryLICENSEThe data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.https://creativecommons.org/licenses/by-nc/4.0/Tetrahydro-2-methyl-2-thiophenethiolhttps://commonchemistry.cas.org/detail?cas_rn=62308-60-5
- EPA DSSTox2-methyl-2-tetrahydrothiophenethiolhttps://comptox.epa.gov/dashboard/DTXSID00335586
- Human Metabolome Database (HMDB)LICENSEHMDB is offered to the public as a freely available resource. Use and re-distribution of the data, in whole or in part, for commercial purposes requires explicit permission of the authors and explicit acknowledgment of the source material (HMDB) and the original publication (see the HMDB citing page). We ask that users who download significant portions of the database cite the HMDB paper in any resulting publications.http://www.hmdb.ca/citingTetrahydro-2-methyl-2-thiophenethiolhttp://www.hmdb.ca/metabolites/HMDB0039789
- ChEBITetrahydro-2-methyl-2-thiophenethiolhttps://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:173547
- Metabolomics WorkbenchTetrahydro-2-methyl-2-thiophenethiolhttps://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=48666
- NIST Mass Spectrometry Data CenterLICENSEData covered by the Standard Reference Data Act of 1968 as amended.https://www.nist.gov/srd/public-law2-methyl-2-tetrahydrothiophenethiolhttp://www.nist.gov/srd/nist1a.cfm
- Springer Nature
- Wikidata2-methyl-2-tetrahydrothiophenethiolhttps://www.wikidata.org/wiki/Q82102060
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 389455940https://pubchem.ncbi.nlm.nih.gov/substance/389455940
CONTENTS