2-[2-(3-chloro-4-fluorophenyl)sulfinylethyl]cyclopentan-1-one

C13H14ClFO2S — CID 113318130

IUPAC2-[2-(3-chloro-4-fluorophenyl)sulfinylethyl]cyclopentan-1-one
SMILESO=C1CCCC1CCS(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H14ClFO2S/c14-11-8-10(4-5-12(11)15)18(17)7-6-9-2-1-3-13(9)16/h4-5,8-9H,1-3,6-7H2
InChIKeyJDJPKHMVIJDKPB-UHFFFAOYSA-N
MW288.77 g/mol
LogP3.35
Rot. Bonds4

About 2-[2-(3-chloro-4-fluorophenyl)sulfinylethyl]cyclopentan-1-one

2-[2-(3-chloro-4-fluorophenyl)sulfinylethyl]cyclopentan-1-one (PubChem CID 113318130) has the molecular formula C13H14ClFO2S and a molecular weight of 288.77 g/mol. Its IUPAC name is 2-[2-(3-chloro-4-fluorophenyl)sulfinylethyl]cyclopentan-1-one.

Molecular Properties

Compound Name2-[2-(3-chloro-4-fluorophenyl)sulfinylethyl]cyclopentan-1-one
PubChem CID113318130
Molecular FormulaC13H14ClFO2S
Molecular Weight288.77 g/mol
Exact Mass288.04
IUPAC Name2-[2-(3-chloro-4-fluorophenyl)sulfinylethyl]cyclopentan-1-one
SMILESO=C1CCCC1CCS(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H14ClFO2S/c14-11-8-10(4-5-12(11)15)18(17)7-6-9-2-1-3-13(9)16/h4-5,8-9H,1-3,6-7H2
InChIKeyJDJPKHMVIJDKPB-UHFFFAOYSA-N
XLogP3.35
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.77
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-[2-(3-chloro-4-fluorophenyl)sulfinylethyl]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 2-[2-(3-chloro-4-fluorophenyl)sulfinylethyl]cyclopentan-1-one?
The IUPAC name of 2-[2-(3-chloro-4-fluorophenyl)sulfinylethyl]cyclopentan-1-one (CID 113318130) is 2-[2-(3-chloro-4-fluorophenyl)sulfinylethyl]cyclopentan-1-one.
What is the SMILES notation for 2-[2-(3-chloro-4-fluorophenyl)sulfinylethyl]cyclopentan-1-one?
The canonical SMILES for 2-[2-(3-chloro-4-fluorophenyl)sulfinylethyl]cyclopentan-1-one is O=C1CCCC1CCS(=O)c1ccc(F)c(Cl)c1.
What is the InChIKey of 2-[2-(3-chloro-4-fluorophenyl)sulfinylethyl]cyclopentan-1-one?
The InChIKey is JDJPKHMVIJDKPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFO2S/c14-11-8-10(4-5-12(11)15)18(17)7-6-9-2-1-3-13(9)16/h4-5,8-9H,1-3,6-7H2.
What are the key properties of 2-[2-(3-chloro-4-fluorophenyl)sulfinylethyl]cyclopentan-1-one?
2-[2-(3-chloro-4-fluorophenyl)sulfinylethyl]cyclopentan-1-one has a molecular weight of 288.77 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chloro-4-fluorophenyl)sulfinylethyl]cyclopentan-1-one is sourced from PubChem (CID 113318130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).