S-(2-hydroxy-2-phenylethyl) ethanethioate

C10H12O2S — CID 54671680

IUPACS-(2-hydroxy-2-phenylethyl) ethanethioate
SMILESCC(=O)SCC(O)c1ccccc1
InChIInChI=1S/C10H12O2S/c1-8(11)13-7-10(12)9-5-3-2-4-6-9/h2-6,10,12H,7H2,1H3
InChIKeyHOLXMJCVZLULPB-UHFFFAOYSA-N
MW196.27 g/mol
LogP2.00
Rot. Bonds3

About S-(2-hydroxy-2-phenylethyl) ethanethioate

S-(2-hydroxy-2-phenylethyl) ethanethioate (PubChem CID 54671680) has the molecular formula C10H12O2S and a molecular weight of 196.27 g/mol. Its IUPAC name is S-(2-hydroxy-2-phenylethyl) ethanethioate.

Molecular Properties

Compound NameS-(2-hydroxy-2-phenylethyl) ethanethioate
PubChem CID54671680
Molecular FormulaC10H12O2S
Molecular Weight196.27 g/mol
Exact Mass196.06
IUPAC NameS-(2-hydroxy-2-phenylethyl) ethanethioate
SMILESCC(=O)SCC(O)c1ccccc1
InChIInChI=1S/C10H12O2S/c1-8(11)13-7-10(12)9-5-3-2-4-6-9/h2-6,10,12H,7H2,1H3
InChIKeyHOLXMJCVZLULPB-UHFFFAOYSA-N
XLogP2.00
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(4S)-4-hydroxy-4-phenylbutan-2-one
CID 10888260
2-(2-hydroxy-2-phenylethyl)sulfanyl-2-methylpropanoic acid
CID 81230756
S-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl] ethanethioate
CID 59924169
S-phenyl (2R)-3-acetylsulfanyl-2-methylpropanethioate
CID 71407903
2-(2,6-dimethylphenyl)sulfanyl-1-phenylethanol
CID 122222813
2-(4-aminophenyl)sulfanyl-1-phenylethanol
CID 51062435
4-ethyl-3-(2-hydroxy-2-phenylethyl)sulfanyl-1H-1,2,4-triazol-5-one
CID 60704514
N-tert-butyl-2-[(2R)-2-hydroxy-2-phenylethyl]sulfanylacetamide
CID 94209967
(5-hydroxy-3-oxo-5-phenylpentan-2-yl) acetate
CID 101451828
2-(2-hydroxy-2-phenylethyl)sulfanyl-3-phenylpropanoic acid
CID 60883933
S-[3-(4-aminophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821430
N-(3-hydroxy-3-phenylpropyl)-N-methylacetamide
CID 59648964

Frequently Asked Questions

What is the IUPAC name of S-(2-hydroxy-2-phenylethyl) ethanethioate?
The IUPAC name of S-(2-hydroxy-2-phenylethyl) ethanethioate (CID 54671680) is S-(2-hydroxy-2-phenylethyl) ethanethioate.
What is the SMILES notation for S-(2-hydroxy-2-phenylethyl) ethanethioate?
The canonical SMILES for S-(2-hydroxy-2-phenylethyl) ethanethioate is CC(=O)SCC(O)c1ccccc1.
What is the InChIKey of S-(2-hydroxy-2-phenylethyl) ethanethioate?
The InChIKey is HOLXMJCVZLULPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2S/c1-8(11)13-7-10(12)9-5-3-2-4-6-9/h2-6,10,12H,7H2,1H3.
What are the key properties of S-(2-hydroxy-2-phenylethyl) ethanethioate?
S-(2-hydroxy-2-phenylethyl) ethanethioate has a molecular weight of 196.27 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-hydroxy-2-phenylethyl) ethanethioate is sourced from PubChem (CID 54671680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).