S-[2-(4-hydroxyphenyl)ethyl] ethanethioate

C10H12O2S — CID 167527713

IUPACS-[2-(4-hydroxyphenyl)ethyl] ethanethioate
SMILESCC(=O)SCCc1ccc(O)cc1
InChIInChI=1S/C10H12O2S/c1-8(11)13-7-6-9-2-4-10(12)5-3-9/h2-5,12H,6-7H2,1H3
InChIKeyWXGQMDQGYMMQNV-UHFFFAOYSA-N
MW196.27 g/mol
LogP2.21
Rot. Bonds3

About S-[2-(4-hydroxyphenyl)ethyl] ethanethioate

S-[2-(4-hydroxyphenyl)ethyl] ethanethioate (PubChem CID 167527713) has the molecular formula C10H12O2S and a molecular weight of 196.27 g/mol. Its IUPAC name is S-[2-(4-hydroxyphenyl)ethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-(4-hydroxyphenyl)ethyl] ethanethioate
PubChem CID167527713
Molecular FormulaC10H12O2S
Molecular Weight196.27 g/mol
Exact Mass196.06
IUPAC NameS-[2-(4-hydroxyphenyl)ethyl] ethanethioate
SMILESCC(=O)SCCc1ccc(O)cc1
InChIInChI=1S/C10H12O2S/c1-8(11)13-7-6-9-2-4-10(12)5-3-9/h2-5,12H,6-7H2,1H3
InChIKeyWXGQMDQGYMMQNV-UHFFFAOYSA-N
XLogP2.21
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 ≤ 52.21
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

S-(3-phenylpropyl) ethanethioate
CID 11008825
2-[4-(dimethylamino)phenyl]ethanol;S-[2-[4-(dimethylamino)phenyl]ethyl] ethanethioate
CID 157206246
S-[2-[4-[(2-chloroacetyl)amino]phenyl]ethyl] ethanethioate
CID 58860362
ethane;4-(2-methylsulfanylethyl)phenol
CID 154657371
1-(4-hydroxyphenyl)propan-2-one
CID 7019274
ethane;1-[2-(4-hydroxyphenyl)ethyl-iodoboranyl]propan-2-one
CID 142089481
S-[4-(4-hexylphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171876731
4-(2-benzylsulfanylethyl)phenol
CID 160730782
phenol;4-phenylbutan-2-one
CID 160537429
S-[[4-[4-(acetylsulfanylmethyl)phenyl]phenyl]methyl] ethanethioate
CID 101355031
4-[2-[4-[2-(4-hydroxyphenyl)ethyl]phenyl]ethyl]benzoic acid
CID 171715405
3-(4-hydroxyphenyl)propanoic acid;methane
CID 70425679

Frequently Asked Questions

What is the IUPAC name of S-[2-(4-hydroxyphenyl)ethyl] ethanethioate?
The IUPAC name of S-[2-(4-hydroxyphenyl)ethyl] ethanethioate (CID 167527713) is S-[2-(4-hydroxyphenyl)ethyl] ethanethioate.
What is the SMILES notation for S-[2-(4-hydroxyphenyl)ethyl] ethanethioate?
The canonical SMILES for S-[2-(4-hydroxyphenyl)ethyl] ethanethioate is CC(=O)SCCc1ccc(O)cc1.
What is the InChIKey of S-[2-(4-hydroxyphenyl)ethyl] ethanethioate?
The InChIKey is WXGQMDQGYMMQNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2S/c1-8(11)13-7-6-9-2-4-10(12)5-3-9/h2-5,12H,6-7H2,1H3.
What are the key properties of S-[2-(4-hydroxyphenyl)ethyl] ethanethioate?
S-[2-(4-hydroxyphenyl)ethyl] ethanethioate has a molecular weight of 196.27 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(4-hydroxyphenyl)ethyl] ethanethioate is sourced from PubChem (CID 167527713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).