S-(2-hydroxycyclohexyl) ethanethioate

C8H14O2S — CID 12575390

IUPACS-(2-hydroxycyclohexyl) ethanethioate
SMILESCC(=O)SC1CCCCC1O
InChIInChI=1S/C8H14O2S/c1-6(9)11-8-5-3-2-4-7(8)10/h7-8,10H,2-5H2,1H3
InChIKeyDOEUXVVOVZPITF-UHFFFAOYSA-N
MW174.26 g/mol
LogP1.57
Rot. Bonds1

About S-(2-hydroxycyclohexyl) ethanethioate

S-(2-hydroxycyclohexyl) ethanethioate (PubChem CID 12575390) has the molecular formula C8H14O2S and a molecular weight of 174.26 g/mol. Its IUPAC name is S-(2-hydroxycyclohexyl) ethanethioate.

Molecular Properties

Compound NameS-(2-hydroxycyclohexyl) ethanethioate
PubChem CID12575390
Molecular FormulaC8H14O2S
Molecular Weight174.26 g/mol
Exact Mass174.07
IUPAC NameS-(2-hydroxycyclohexyl) ethanethioate
SMILESCC(=O)SC1CCCCC1O
InChIInChI=1S/C8H14O2S/c1-6(9)11-8-5-3-2-4-7(8)10/h7-8,10H,2-5H2,1H3
InChIKeyDOEUXVVOVZPITF-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

2-Methylsulfanylcyclohexan-1-ol
CID 316781
(1R,2R)-2-Methylthiocyclohexanol
CID 12438918
2-(Propan-2-ylsulfanyl)cyclohexan-1-ol
CID 60878810
S-acetyl-6-mercaptohexanol
CID 11805272
trans-(1R,2R)-2-butylsulfanylcyclohexan-1-ol
CID 13511619
S-[(1R,2R)-2-hydroxycyclohexyl] ethanethioate
CID 16094992
trans-(1R,2R)-2-tert-butylsulfanylcyclohexan-1-ol
CID 13511623
1-(6-Hydroxyhexylsulfanyl)propan-2-one
CID 162414386
Cyclohexanol, 2-[(2-hydroxyethyl)thio]-
CID 557221
rel-(1R,2R)-2-[(2-Hydroxyethyl)thio]cyclohexanol
CID 12357253
(1R,2R)-2-(Ethylsulfanyl)cyclohexan-1-ol
CID 12789794
ethyl 2-[(1R,2R)-2-hydroxycyclohexyl]sulfanylacetate
CID 12789799

Frequently Asked Questions

What is the IUPAC name of S-(2-hydroxycyclohexyl) ethanethioate?
The IUPAC name of S-(2-hydroxycyclohexyl) ethanethioate (CID 12575390) is S-(2-hydroxycyclohexyl) ethanethioate.
What is the SMILES notation for S-(2-hydroxycyclohexyl) ethanethioate?
The canonical SMILES for S-(2-hydroxycyclohexyl) ethanethioate is CC(=O)SC1CCCCC1O.
What is the InChIKey of S-(2-hydroxycyclohexyl) ethanethioate?
The InChIKey is DOEUXVVOVZPITF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2S/c1-6(9)11-8-5-3-2-4-7(8)10/h7-8,10H,2-5H2,1H3.
What are the key properties of S-(2-hydroxycyclohexyl) ethanethioate?
S-(2-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-(2-hydroxycyclohexyl) ethanethioate is sourced from PubChem (CID 12575390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).