1-[2-(chloromethyl)-5-sulfanylphenyl]propan-1-one

C10H11ClOS — CID 131030369

IUPAC1-[2-(chloromethyl)-5-sulfanylphenyl]propan-1-one
SMILESCCC(=O)c1cc(S)ccc1CCl
InChIInChI=1S/C10H11ClOS/c1-2-10(12)9-5-8(13)4-3-7(9)6-11/h3-5,13H,2,6H2,1H3
InChIKeySTXOCWOVSQFRQC-UHFFFAOYSA-N
MW214.72 g/mol
LogP3.31
Rot. Bonds3

About 1-[2-(chloromethyl)-5-sulfanylphenyl]propan-1-one

1-[2-(chloromethyl)-5-sulfanylphenyl]propan-1-one (PubChem CID 131030369) has the molecular formula C10H11ClOS and a molecular weight of 214.72 g/mol. Its IUPAC name is 1-[2-(chloromethyl)-5-sulfanylphenyl]propan-1-one.

Molecular Properties

Compound Name1-[2-(chloromethyl)-5-sulfanylphenyl]propan-1-one
PubChem CID131030369
Molecular FormulaC10H11ClOS
Molecular Weight214.72 g/mol
Exact Mass214.02
IUPAC Name1-[2-(chloromethyl)-5-sulfanylphenyl]propan-1-one
SMILESCCC(=O)c1cc(S)ccc1CCl
InChIInChI=1S/C10H11ClOS/c1-2-10(12)9-5-8(13)4-3-7(9)6-11/h3-5,13H,2,6H2,1H3
InChIKeySTXOCWOVSQFRQC-UHFFFAOYSA-N
XLogP3.31
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.72
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 1-[2-(chloromethyl)-5-sulfanylphenyl]propan-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 1-[2-(chloromethyl)-5-sulfanylphenyl]propan-1-one?
The IUPAC name of 1-[2-(chloromethyl)-5-sulfanylphenyl]propan-1-one (CID 131030369) is 1-[2-(chloromethyl)-5-sulfanylphenyl]propan-1-one.
What is the SMILES notation for 1-[2-(chloromethyl)-5-sulfanylphenyl]propan-1-one?
The canonical SMILES for 1-[2-(chloromethyl)-5-sulfanylphenyl]propan-1-one is CCC(=O)c1cc(S)ccc1CCl.
What is the InChIKey of 1-[2-(chloromethyl)-5-sulfanylphenyl]propan-1-one?
The InChIKey is STXOCWOVSQFRQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClOS/c1-2-10(12)9-5-8(13)4-3-7(9)6-11/h3-5,13H,2,6H2,1H3.
What are the key properties of 1-[2-(chloromethyl)-5-sulfanylphenyl]propan-1-one?
1-[2-(chloromethyl)-5-sulfanylphenyl]propan-1-one has a molecular weight of 214.72 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(chloromethyl)-5-sulfanylphenyl]propan-1-one is sourced from PubChem (CID 131030369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).