(2-butylsulfinylcyclohexyl) benzoate

C17H24O3S — CID 3694470

IUPAC(2-butylsulfinylcyclohexyl) benzoate
SMILESCCCCS(=O)C1CCCCC1OC(=O)c1ccccc1
InChIInChI=1S/C17H24O3S/c1-2-3-13-21(19)16-12-8-7-11-15(16)20-17(18)14-9-5-4-6-10-14/h4-6,9-10,15-16H,2-3,7-8,11-13H2,1H3
InChIKeyMJWQPVCTXDHHDO-UHFFFAOYSA-N
MW308.44 g/mol
LogP3.70
Rot. Bonds6

About (2-butylsulfinylcyclohexyl) benzoate

(2-butylsulfinylcyclohexyl) benzoate (PubChem CID 3694470) has the molecular formula C17H24O3S and a molecular weight of 308.44 g/mol. Its IUPAC name is (2-butylsulfinylcyclohexyl) benzoate.

Molecular Properties

Compound Name(2-butylsulfinylcyclohexyl) benzoate
PubChem CID3694470
Molecular FormulaC17H24O3S
Molecular Weight308.44 g/mol
Exact Mass308.14
IUPAC Name(2-butylsulfinylcyclohexyl) benzoate
SMILESCCCCS(=O)C1CCCCC1OC(=O)c1ccccc1
InChIInChI=1S/C17H24O3S/c1-2-3-13-21(19)16-12-8-7-11-15(16)20-17(18)14-9-5-4-6-10-14/h4-6,9-10,15-16H,2-3,7-8,11-13H2,1H3
InChIKeyMJWQPVCTXDHHDO-UHFFFAOYSA-N
XLogP3.70
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.44
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2-butylsulfinylcyclohexyl) benzoate 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 (2-butylsulfinylcyclohexyl) benzoate?
The IUPAC name of (2-butylsulfinylcyclohexyl) benzoate (CID 3694470) is (2-butylsulfinylcyclohexyl) benzoate.
What is the SMILES notation for (2-butylsulfinylcyclohexyl) benzoate?
The canonical SMILES for (2-butylsulfinylcyclohexyl) benzoate is CCCCS(=O)C1CCCCC1OC(=O)c1ccccc1.
What is the InChIKey of (2-butylsulfinylcyclohexyl) benzoate?
The InChIKey is MJWQPVCTXDHHDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O3S/c1-2-3-13-21(19)16-12-8-7-11-15(16)20-17(18)14-9-5-4-6-10-14/h4-6,9-10,15-16H,2-3,7-8,11-13H2,1H3.
What are the key properties of (2-butylsulfinylcyclohexyl) benzoate?
(2-butylsulfinylcyclohexyl) benzoate has a molecular weight of 308.44 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butylsulfinylcyclohexyl) benzoate is sourced from PubChem (CID 3694470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).