S-(4-hydroxycyclohexyl) ethanethioate

C8H14O2S — CID 97349473

IUPACS-(4-hydroxycyclohexyl) ethanethioate
SMILESCC(=O)SC1CCC(O)CC1
InChIInChI=1S/C8H14O2S/c1-6(9)11-8-4-2-7(10)3-5-8/h7-8,10H,2-5H2,1H3
InChIKeyOUIJWZQOCALMBL-UHFFFAOYSA-N
MW174.26 g/mol
LogP1.57
Rot. Bonds1

About S-(4-hydroxycyclohexyl) ethanethioate

S-(4-hydroxycyclohexyl) ethanethioate (PubChem CID 97349473) has the molecular formula C8H14O2S and a molecular weight of 174.26 g/mol. Its IUPAC name is S-(4-hydroxycyclohexyl) ethanethioate.

Molecular Properties

Compound NameS-(4-hydroxycyclohexyl) ethanethioate
PubChem CID97349473
Molecular FormulaC8H14O2S
Molecular Weight174.26 g/mol
Exact Mass174.07
IUPAC NameS-(4-hydroxycyclohexyl) ethanethioate
SMILESCC(=O)SC1CCC(O)CC1
InChIInChI=1S/C8H14O2S/c1-6(9)11-8-4-2-7(10)3-5-8/h7-8,10H,2-5H2,1H3
InChIKeyOUIJWZQOCALMBL-UHFFFAOYSA-N
XLogP1.57
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.26
LogP ≤ 51.57
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-cyclobutyl ethanethioate
CID 91113271
S-(3,3-dideuteriocyclobutyl) ethanethioate
CID 168956723
4-acetylsulfanylpiperidine-1-carboxylic acid
CID 23448271
cyclohexane-1,4-diol
CID 11162
S-(1-methylpiperidin-3-yl) ethanethioate
CID 102537393
acetic acid;cyclohexanol
CID 19963759
cyclohexane-1,4-diol;hydrochloride
CID 141062883
S-(1-formylpiperidin-3-yl) ethanethioate
CID 14456901
S-[(3S)-5-oxopyrrolidin-3-yl] ethanethioate
CID 10534964
4-methylsulfinylcyclohexan-1-ol
CID 154186505
S-cyclohexyl N-iodocarbamothioate
CID 174358840
S-(2-phenyl-1,3-dioxan-5-yl) ethanethioate
CID 10752419

Frequently Asked Questions

What is the IUPAC name of S-(4-hydroxycyclohexyl) ethanethioate?
The IUPAC name of S-(4-hydroxycyclohexyl) ethanethioate (CID 97349473) is S-(4-hydroxycyclohexyl) ethanethioate.
What is the SMILES notation for S-(4-hydroxycyclohexyl) ethanethioate?
The canonical SMILES for S-(4-hydroxycyclohexyl) ethanethioate is CC(=O)SC1CCC(O)CC1.
What is the InChIKey of S-(4-hydroxycyclohexyl) ethanethioate?
The InChIKey is OUIJWZQOCALMBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2S/c1-6(9)11-8-4-2-7(10)3-5-8/h7-8,10H,2-5H2,1H3.
What are the key properties of S-(4-hydroxycyclohexyl) ethanethioate?
S-(4-hydroxycyclohexyl) ethanethioate has a molecular weight of 174.26 g/mol, XLogP of 1.57, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-hydroxycyclohexyl) ethanethioate is sourced from PubChem (CID 97349473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).