S-(hydroxymethyl) benzenecarbothioate
PubChem CID
287157
Structure
Molecular Formula
Synonyms
- 23853-33-0
- S-Hydroxymethyl thiobenzoate
- S-(hydroxymethyl) benzenecarbothioate
- S-(Hydroxymethyl) benzothioate
- Benzoyl oxymethyl thiamine
Molecular Weight
168.21 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2005-03-26
- Modify:2025-01-18
Chemical Structure Depiction
S-(hydroxymethyl) benzenecarbothioate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C8H8O2S/c9-6-11-8(10)7-4-2-1-3-5-7/h1-5,9H,6H2
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
MNTZJQAAOYSCMM-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
C1=CC=C(C=C1)C(=O)SCO
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C8H8O2S
Computed by PubChem 2.2 (PubChem release 2021.10.14)
23853-33-0
- 23853-33-0
- S-Hydroxymethyl thiobenzoate
- S-(hydroxymethyl) benzenecarbothioate
- S-(Hydroxymethyl) benzothioate
- Benzoyl oxymethyl thiamine
- UJR6N69WMU
- Methanol, mercapto-, S-benzoate
- NSC-146570
- ((Hydroxymethyl)sulfanyl)(phenyl)methanone
- Benzoic acid, thio-, S-(hydroxymethyl) ester
- Benzenecarbothioic acid, S-(hydroxymethyl) ester
- [(hydroxymethyl)sulfanyl](phenyl)methanone
- NSC146570
- benzoyl-oxymethyl-thiamine
- UNII-UJR6N69WMU
- S-Hydroxymethylthiobenzoate
- hydroxymethylbenzoyl sulfide
- S-hydroxymethyl benzothioate
- S-(Hydroxymethyl)benzothioate
- DTXSID60946657
- AKOS005206815
- NSC 146570
- AS-77034
- DB-046266
- CS-0336282
- AG-826/25038008
- BENZENECARBOTHIOICACID, S-(HYDROXYMETHYL) ESTER
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
168.21 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
1.7
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
168.02450067 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
168.02450067 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
62.6 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
11
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
130
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
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
0
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 2021.10.14)
NIST Number
342607
Library
Main library
Total Peaks
62
m/z Top Peak
77
m/z 2nd Highest
105
m/z 3rd Highest
51
Thumbnail
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Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
- ChemIDplusS-(Hydroxymethyl) benzenecarbothioatehttps://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0023853330ChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- DTP/NCILICENSEUnless otherwise indicated, all text within NCI products is free of copyright and may be reused without our permission. Credit the National Cancer Institute as the source.https://www.cancer.gov/policies/copyright-reuse
- EPA DSSToxS-(Hydroxymethyl) benzenecarbothioatehttps://comptox.epa.gov/dashboard/DTXSID60946657
- FDA Global Substance Registration System (GSRS)LICENSEUnless otherwise noted, the contents of the FDA website (www.fda.gov), both text and graphics, are not copyrighted. They are in the public domain and may be republished, reprinted and otherwise used freely by anyone without the need to obtain permission from FDA. Credit to the U.S. Food and Drug Administration as the source is appreciated but not required.https://www.fda.gov/about-fda/about-website/website-policies#linkingS-(HYDROXYMETHYL) BENZENECARBOTHIOATEhttps://gsrs.ncats.nih.gov/ginas/app/beta/substances/UJR6N69WMU
- NIST Mass Spectrometry Data CenterLICENSEData covered by the Standard Reference Data Act of 1968 as amended.https://www.nist.gov/srd/public-laws-Hydroxymethylthiobenzoatehttp://www.nist.gov/srd/nist1a.cfm
- Springer Nature
- WikidataS-(Hydroxymethyl) benzenecarbothioatehttps://www.wikidata.org/wiki/Q82924284
- PubChem
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