3-[(4-chlorophenyl)methylsulfanyl]cyclopentan-1-one

C12H13ClOS — CID 114790798

IUPAC3-[(4-chlorophenyl)methylsulfanyl]cyclopentan-1-one
SMILESO=C1CCC(SCc2ccc(Cl)cc2)C1
InChIInChI=1S/C12H13ClOS/c13-10-3-1-9(2-4-10)8-15-12-6-5-11(14)7-12/h1-4,12H,5-8H2
InChIKeyDDJKBRGXOVXKOY-UHFFFAOYSA-N
MW240.75 g/mol
LogP3.69
Rot. Bonds3

About 3-[(4-chlorophenyl)methylsulfanyl]cyclopentan-1-one

3-[(4-chlorophenyl)methylsulfanyl]cyclopentan-1-one (PubChem CID 114790798) has the molecular formula C12H13ClOS and a molecular weight of 240.75 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methylsulfanyl]cyclopentan-1-one.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methylsulfanyl]cyclopentan-1-one
PubChem CID114790798
Molecular FormulaC12H13ClOS
Molecular Weight240.75 g/mol
Exact Mass240.04
IUPAC Name3-[(4-chlorophenyl)methylsulfanyl]cyclopentan-1-one
SMILESO=C1CCC(SCc2ccc(Cl)cc2)C1
InChIInChI=1S/C12H13ClOS/c13-10-3-1-9(2-4-10)8-15-12-6-5-11(14)7-12/h1-4,12H,5-8H2
InChIKeyDDJKBRGXOVXKOY-UHFFFAOYSA-N
XLogP3.69
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.75
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-[(4-chlorophenyl)methylsulfanyl]cyclopentan-1-one 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 3-[(4-chlorophenyl)methylsulfanyl]cyclopentan-1-one?
The IUPAC name of 3-[(4-chlorophenyl)methylsulfanyl]cyclopentan-1-one (CID 114790798) is 3-[(4-chlorophenyl)methylsulfanyl]cyclopentan-1-one.
What is the SMILES notation for 3-[(4-chlorophenyl)methylsulfanyl]cyclopentan-1-one?
The canonical SMILES for 3-[(4-chlorophenyl)methylsulfanyl]cyclopentan-1-one is O=C1CCC(SCc2ccc(Cl)cc2)C1.
What is the InChIKey of 3-[(4-chlorophenyl)methylsulfanyl]cyclopentan-1-one?
The InChIKey is DDJKBRGXOVXKOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClOS/c13-10-3-1-9(2-4-10)8-15-12-6-5-11(14)7-12/h1-4,12H,5-8H2.
What are the key properties of 3-[(4-chlorophenyl)methylsulfanyl]cyclopentan-1-one?
3-[(4-chlorophenyl)methylsulfanyl]cyclopentan-1-one has a molecular weight of 240.75 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methylsulfanyl]cyclopentan-1-one is sourced from PubChem (CID 114790798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).