(3-methylcyclohexyl) 3-ethylsulfanylpropanoate

C12H22O2S — CID 78886265

IUPAC(3-methylcyclohexyl) 3-ethylsulfanylpropanoate
SMILESCCSCCC(=O)OC1CCCC(C)C1
InChIInChI=1S/C12H22O2S/c1-3-15-8-7-12(13)14-11-6-4-5-10(2)9-11/h10-11H,3-9H2,1-2H3
InChIKeyYGTACNJYGBOYQW-UHFFFAOYSA-N
MW230.37 g/mol
LogP3.25
Rot. Bonds5

About (3-methylcyclohexyl) 3-ethylsulfanylpropanoate

(3-methylcyclohexyl) 3-ethylsulfanylpropanoate (PubChem CID 78886265) has the molecular formula C12H22O2S and a molecular weight of 230.37 g/mol. Its IUPAC name is (3-methylcyclohexyl) 3-ethylsulfanylpropanoate.

Molecular Properties

Compound Name(3-methylcyclohexyl) 3-ethylsulfanylpropanoate
PubChem CID78886265
Molecular FormulaC12H22O2S
Molecular Weight230.37 g/mol
Exact Mass230.13
IUPAC Name(3-methylcyclohexyl) 3-ethylsulfanylpropanoate
SMILESCCSCCC(=O)OC1CCCC(C)C1
InChIInChI=1S/C12H22O2S/c1-3-15-8-7-12(13)14-11-6-4-5-10(2)9-11/h10-11H,3-9H2,1-2H3
InChIKeyYGTACNJYGBOYQW-UHFFFAOYSA-N
XLogP3.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.37
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3-methylcyclohexyl) 3-ethylsulfanylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-methylcyclohexyl) 4-methylpentanoate
CID 123314054
ethane;(3-methylcyclohexyl) 2-(dimethylamino)acetate;propane
CID 156718776
(3-methylcyclohexyl) 2-piperidin-1-ylacetate
CID 156718773
(3-nonanoyloxycyclohexyl) nonanoate
CID 74221302
(3-methylcyclohexyl) 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 78770616
(3-methylcyclohexyl) 3-(4-cyanophenyl)propanoate
CID 78828916
(3-methylcyclohexyl) 2,3-dihydroxypropanoate;propane
CID 143971653
(3-methylcyclohexyl) 2-phenoxyacetate
CID 78838655
(3-methylcyclohexyl) 2-aminopentanoate
CID 61302315
(3-methylcyclohexyl) 3-(3-aminophenyl)propanoate
CID 80701584
(3-methylcyclohexyl) 2-(2-oxoazocan-1-yl)acetate
CID 86997638
(3-acetyloxycyclohexyl) propanoate;ethane
CID 142313832

Frequently Asked Questions

What is the IUPAC name of (3-methylcyclohexyl) 3-ethylsulfanylpropanoate?
The IUPAC name of (3-methylcyclohexyl) 3-ethylsulfanylpropanoate (CID 78886265) is (3-methylcyclohexyl) 3-ethylsulfanylpropanoate.
What is the SMILES notation for (3-methylcyclohexyl) 3-ethylsulfanylpropanoate?
The canonical SMILES for (3-methylcyclohexyl) 3-ethylsulfanylpropanoate is CCSCCC(=O)OC1CCCC(C)C1.
What is the InChIKey of (3-methylcyclohexyl) 3-ethylsulfanylpropanoate?
The InChIKey is YGTACNJYGBOYQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2S/c1-3-15-8-7-12(13)14-11-6-4-5-10(2)9-11/h10-11H,3-9H2,1-2H3.
What are the key properties of (3-methylcyclohexyl) 3-ethylsulfanylpropanoate?
(3-methylcyclohexyl) 3-ethylsulfanylpropanoate has a molecular weight of 230.37 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylcyclohexyl) 3-ethylsulfanylpropanoate is sourced from PubChem (CID 78886265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).