(1,1-dioxothiolan-3-yl) 2-(3-methylcyclohexyl)acetate

C13H22O4S — CID 71865491

IUPAC(1,1-dioxothiolan-3-yl) 2-(3-methylcyclohexyl)acetate
SMILESCC1CCCC(CC(=O)OC2CCS(=O)(=O)C2)C1
InChIInChI=1S/C13H22O4S/c1-10-3-2-4-11(7-10)8-13(14)17-12-5-6-18(15,16)9-12/h10-12H,2-9H2,1H3
InChIKeyGPQQGQISJMNCEN-UHFFFAOYSA-N
MW274.38 g/mol
LogP1.93
Rot. Bonds3

About (1,1-dioxothiolan-3-yl) 2-(3-methylcyclohexyl)acetate

(1,1-dioxothiolan-3-yl) 2-(3-methylcyclohexyl)acetate (PubChem CID 71865491) has the molecular formula C13H22O4S and a molecular weight of 274.38 g/mol. Its IUPAC name is (1,1-dioxothiolan-3-yl) 2-(3-methylcyclohexyl)acetate.

Molecular Properties

Compound Name(1,1-dioxothiolan-3-yl) 2-(3-methylcyclohexyl)acetate
PubChem CID71865491
Molecular FormulaC13H22O4S
Molecular Weight274.38 g/mol
Exact Mass274.12
IUPAC Name(1,1-dioxothiolan-3-yl) 2-(3-methylcyclohexyl)acetate
SMILESCC1CCCC(CC(=O)OC2CCS(=O)(=O)C2)C1
InChIInChI=1S/C13H22O4S/c1-10-3-2-4-11(7-10)8-13(14)17-12-5-6-18(15,16)9-12/h10-12H,2-9H2,1H3
InChIKeyGPQQGQISJMNCEN-UHFFFAOYSA-N
XLogP1.93
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.38
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1,1-dioxothiolan-3-yl) 2-(3-methylcyclohexyl)acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothiolan-3-yl) 2-(3-methylcyclohexyl)acetate?
The IUPAC name of (1,1-dioxothiolan-3-yl) 2-(3-methylcyclohexyl)acetate (CID 71865491) is (1,1-dioxothiolan-3-yl) 2-(3-methylcyclohexyl)acetate.
What is the SMILES notation for (1,1-dioxothiolan-3-yl) 2-(3-methylcyclohexyl)acetate?
The canonical SMILES for (1,1-dioxothiolan-3-yl) 2-(3-methylcyclohexyl)acetate is CC1CCCC(CC(=O)OC2CCS(=O)(=O)C2)C1.
What is the InChIKey of (1,1-dioxothiolan-3-yl) 2-(3-methylcyclohexyl)acetate?
The InChIKey is GPQQGQISJMNCEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4S/c1-10-3-2-4-11(7-10)8-13(14)17-12-5-6-18(15,16)9-12/h10-12H,2-9H2,1H3.
What are the key properties of (1,1-dioxothiolan-3-yl) 2-(3-methylcyclohexyl)acetate?
(1,1-dioxothiolan-3-yl) 2-(3-methylcyclohexyl)acetate has a molecular weight of 274.38 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxothiolan-3-yl) 2-(3-methylcyclohexyl)acetate is sourced from PubChem (CID 71865491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).