(3-methoxycyclohexyl) 2-[1-(sulfanylmethyl)cyclopropyl]acetate

C13H22O3S — CID 107018802

IUPAC(3-methoxycyclohexyl) 2-[1-(sulfanylmethyl)cyclopropyl]acetate
SMILESCOC1CCCC(OC(=O)CC2(CS)CC2)C1
InChIInChI=1S/C13H22O3S/c1-15-10-3-2-4-11(7-10)16-12(14)8-13(9-17)5-6-13/h10-11,17H,2-9H2,1H3
InChIKeyRQYGYZSXAOTKIA-UHFFFAOYSA-N
MW258.38 g/mol
LogP2.59
Rot. Bonds5

About (3-methoxycyclohexyl) 2-[1-(sulfanylmethyl)cyclopropyl]acetate

(3-methoxycyclohexyl) 2-[1-(sulfanylmethyl)cyclopropyl]acetate (PubChem CID 107018802) has the molecular formula C13H22O3S and a molecular weight of 258.38 g/mol. Its IUPAC name is (3-methoxycyclohexyl) 2-[1-(sulfanylmethyl)cyclopropyl]acetate.

Molecular Properties

Compound Name(3-methoxycyclohexyl) 2-[1-(sulfanylmethyl)cyclopropyl]acetate
PubChem CID107018802
Molecular FormulaC13H22O3S
Molecular Weight258.38 g/mol
Exact Mass258.13
IUPAC Name(3-methoxycyclohexyl) 2-[1-(sulfanylmethyl)cyclopropyl]acetate
SMILESCOC1CCCC(OC(=O)CC2(CS)CC2)C1
InChIInChI=1S/C13H22O3S/c1-15-10-3-2-4-11(7-10)16-12(14)8-13(9-17)5-6-13/h10-11,17H,2-9H2,1H3
InChIKeyRQYGYZSXAOTKIA-UHFFFAOYSA-N
XLogP2.59
TPSA35.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.38
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3-methoxycyclohexyl) 2-[1-(sulfanylmethyl)cyclopropyl]acetate 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

(3,5-dimethylcyclohexyl) 2-[1-(sulfanylmethyl)cyclopropyl]acetate
CID 107018899
(3-methoxycyclohexyl) 1-aminocyclobutane-1-carboxylate
CID 81161404
(3-methoxycyclohexyl) 2-methylbutanoate
CID 78842013
(3-methoxycyclohexyl) 2-acetamido-3-sulfanylpropanoate
CID 107770067
(3-methoxycyclohexyl) 2-[(2-amino-2-oxoethyl)amino]acetate
CID 107437046
(3-methoxycyclohexyl) 4-ethoxybutanoate
CID 78885793
cyclobutyl 2-[1-(aminomethyl)cyclobutyl]acetate
CID 81162285
(3-methoxycyclohexyl) 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 71899358
2-[1-[(3-methoxycyclohexyl)oxymethyl]cyclopropyl]ethanimidamide
CID 65492162
(3-methoxycyclohexyl) 2-amino-1-methylcyclopentane-1-carboxylate
CID 82762273
1-(2,6-dimethylpiperidin-1-yl)-2-[1-(sulfanylmethyl)cyclopropyl]ethanone
CID 107021616
[(1S,3S)-3-methoxycyclohexyl] 4-oxocyclohexane-1-carboxylate
CID 97319955

Frequently Asked Questions

What is the IUPAC name of (3-methoxycyclohexyl) 2-[1-(sulfanylmethyl)cyclopropyl]acetate?
The IUPAC name of (3-methoxycyclohexyl) 2-[1-(sulfanylmethyl)cyclopropyl]acetate (CID 107018802) is (3-methoxycyclohexyl) 2-[1-(sulfanylmethyl)cyclopropyl]acetate.
What is the SMILES notation for (3-methoxycyclohexyl) 2-[1-(sulfanylmethyl)cyclopropyl]acetate?
The canonical SMILES for (3-methoxycyclohexyl) 2-[1-(sulfanylmethyl)cyclopropyl]acetate is COC1CCCC(OC(=O)CC2(CS)CC2)C1.
What is the InChIKey of (3-methoxycyclohexyl) 2-[1-(sulfanylmethyl)cyclopropyl]acetate?
The InChIKey is RQYGYZSXAOTKIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3S/c1-15-10-3-2-4-11(7-10)16-12(14)8-13(9-17)5-6-13/h10-11,17H,2-9H2,1H3.
What are the key properties of (3-methoxycyclohexyl) 2-[1-(sulfanylmethyl)cyclopropyl]acetate?
(3-methoxycyclohexyl) 2-[1-(sulfanylmethyl)cyclopropyl]acetate has a molecular weight of 258.38 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxycyclohexyl) 2-[1-(sulfanylmethyl)cyclopropyl]acetate is sourced from PubChem (CID 107018802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).