(2-ethylcyclohexyl) 3-sulfanylpropanoate

C11H20O2S — CID 107018376

IUPAC(2-ethylcyclohexyl) 3-sulfanylpropanoate
SMILESCCC1CCCCC1OC(=O)CCS
InChIInChI=1S/C11H20O2S/c1-2-9-5-3-4-6-10(9)13-11(12)7-8-14/h9-10,14H,2-8H2,1H3
InChIKeyYFEGPXYZPFYVCQ-UHFFFAOYSA-N
MW216.35 g/mol
LogP2.82
Rot. Bonds4

About (2-ethylcyclohexyl) 3-sulfanylpropanoate

(2-ethylcyclohexyl) 3-sulfanylpropanoate (PubChem CID 107018376) has the molecular formula C11H20O2S and a molecular weight of 216.35 g/mol. Its IUPAC name is (2-ethylcyclohexyl) 3-sulfanylpropanoate.

Molecular Properties

Compound Name(2-ethylcyclohexyl) 3-sulfanylpropanoate
PubChem CID107018376
Molecular FormulaC11H20O2S
Molecular Weight216.35 g/mol
Exact Mass216.12
IUPAC Name(2-ethylcyclohexyl) 3-sulfanylpropanoate
SMILESCCC1CCCCC1OC(=O)CCS
InChIInChI=1S/C11H20O2S/c1-2-9-5-3-4-6-10(9)13-11(12)7-8-14/h9-10,14H,2-8H2,1H3
InChIKeyYFEGPXYZPFYVCQ-UHFFFAOYSA-N
XLogP2.82
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.35
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[2-(3-sulfanylpropanoyloxy)cyclohexyl] 3-sulfanylpropanoate
CID 90219367
(2-ethylcyclohexyl) 4-methoxybutanoate
CID 78885705
[(1R,2R)-2-[(dimethylamino)methyl]cycloheptyl] butanoate
CID 100985532
(2-ethylcyclohexyl) 2-(4-sulfanylphenyl)acetate
CID 107018370
(2-ethylcyclohexyl) 2-aminopropanoate
CID 61277036
(2-ethylcyclohexyl) (2S)-piperidine-2-carboxylate
CID 66263376
(2-propylcyclohexyl) propanoate
CID 101311520
(2-ethylcyclohexyl) 2-amino-3-methylbutanoate
CID 61277440
(2-ethylcyclohexyl) 2-phenylsulfanylacetate
CID 533053
1-cyclopentyl-2-(2-ethylcyclohexyl)oxyethanone
CID 104751673
(2-ethylcyclohexyl) (2S)-2-amino-3-methylpentanoate
CID 61277251
ethyl 3-(2-ethylcyclohexyl)oxypropanoate
CID 43365260

Frequently Asked Questions

What is the IUPAC name of (2-ethylcyclohexyl) 3-sulfanylpropanoate?
The IUPAC name of (2-ethylcyclohexyl) 3-sulfanylpropanoate (CID 107018376) is (2-ethylcyclohexyl) 3-sulfanylpropanoate.
What is the SMILES notation for (2-ethylcyclohexyl) 3-sulfanylpropanoate?
The canonical SMILES for (2-ethylcyclohexyl) 3-sulfanylpropanoate is CCC1CCCCC1OC(=O)CCS.
What is the InChIKey of (2-ethylcyclohexyl) 3-sulfanylpropanoate?
The InChIKey is YFEGPXYZPFYVCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2S/c1-2-9-5-3-4-6-10(9)13-11(12)7-8-14/h9-10,14H,2-8H2,1H3.
What are the key properties of (2-ethylcyclohexyl) 3-sulfanylpropanoate?
(2-ethylcyclohexyl) 3-sulfanylpropanoate has a molecular weight of 216.35 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethylcyclohexyl) 3-sulfanylpropanoate is sourced from PubChem (CID 107018376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).