3-[2-(chloromethyl)prop-2-enyl]-2-phenylsulfanylcyclopentan-1-one

C15H17ClOS — CID 12636355

IUPAC3-[2-(chloromethyl)prop-2-enyl]-2-phenylsulfanylcyclopentan-1-one
SMILESC=C(CCl)CC1CCC(=O)C1Sc1ccccc1
InChIInChI=1S/C15H17ClOS/c1-11(10-16)9-12-7-8-14(17)15(12)18-13-5-3-2-4-6-13/h2-6,12,15H,1,7-10H2
InChIKeyREBXZJBDUPQJKD-UHFFFAOYSA-N
MW280.82 g/mol
LogP4.31
Rot. Bonds5

About 3-[2-(chloromethyl)prop-2-enyl]-2-phenylsulfanylcyclopentan-1-one

3-[2-(chloromethyl)prop-2-enyl]-2-phenylsulfanylcyclopentan-1-one (PubChem CID 12636355) has the molecular formula C15H17ClOS and a molecular weight of 280.82 g/mol. Its IUPAC name is 3-[2-(chloromethyl)prop-2-enyl]-2-phenylsulfanylcyclopentan-1-one.

Molecular Properties

Compound Name3-[2-(chloromethyl)prop-2-enyl]-2-phenylsulfanylcyclopentan-1-one
PubChem CID12636355
Molecular FormulaC15H17ClOS
Molecular Weight280.82 g/mol
Exact Mass280.07
IUPAC Name3-[2-(chloromethyl)prop-2-enyl]-2-phenylsulfanylcyclopentan-1-one
SMILESC=C(CCl)CC1CCC(=O)C1Sc1ccccc1
InChIInChI=1S/C15H17ClOS/c1-11(10-16)9-12-7-8-14(17)15(12)18-13-5-3-2-4-6-13/h2-6,12,15H,1,7-10H2
InChIKeyREBXZJBDUPQJKD-UHFFFAOYSA-N
XLogP4.31
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.82
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[2-(chloromethyl)prop-2-enyl]-2-phenylsulfanylcyclopentan-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-[2-(chloromethyl)prop-2-enyl]-2-phenylsulfanylcyclopentan-1-one?
The IUPAC name of 3-[2-(chloromethyl)prop-2-enyl]-2-phenylsulfanylcyclopentan-1-one (CID 12636355) is 3-[2-(chloromethyl)prop-2-enyl]-2-phenylsulfanylcyclopentan-1-one.
What is the SMILES notation for 3-[2-(chloromethyl)prop-2-enyl]-2-phenylsulfanylcyclopentan-1-one?
The canonical SMILES for 3-[2-(chloromethyl)prop-2-enyl]-2-phenylsulfanylcyclopentan-1-one is C=C(CCl)CC1CCC(=O)C1Sc1ccccc1.
What is the InChIKey of 3-[2-(chloromethyl)prop-2-enyl]-2-phenylsulfanylcyclopentan-1-one?
The InChIKey is REBXZJBDUPQJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClOS/c1-11(10-16)9-12-7-8-14(17)15(12)18-13-5-3-2-4-6-13/h2-6,12,15H,1,7-10H2.
What are the key properties of 3-[2-(chloromethyl)prop-2-enyl]-2-phenylsulfanylcyclopentan-1-one?
3-[2-(chloromethyl)prop-2-enyl]-2-phenylsulfanylcyclopentan-1-one has a molecular weight of 280.82 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(chloromethyl)prop-2-enyl]-2-phenylsulfanylcyclopentan-1-one is sourced from PubChem (CID 12636355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).