1-chloro-3-(4-methyl-3-sulfanylphenyl)propan-2-one

C10H11ClOS — CID 131010200

IUPAC1-chloro-3-(4-methyl-3-sulfanylphenyl)propan-2-one
SMILESCc1ccc(CC(=O)CCl)cc1S
InChIInChI=1S/C10H11ClOS/c1-7-2-3-8(5-10(7)13)4-9(12)6-11/h2-3,5,13H,4,6H2,1H3
InChIKeyLPFGFTKZNIYDND-UHFFFAOYSA-N
MW214.72 g/mol
LogP2.63
Rot. Bonds3

About 1-chloro-3-(4-methyl-3-sulfanylphenyl)propan-2-one

1-chloro-3-(4-methyl-3-sulfanylphenyl)propan-2-one (PubChem CID 131010200) has the molecular formula C10H11ClOS and a molecular weight of 214.72 g/mol. Its IUPAC name is 1-chloro-3-(4-methyl-3-sulfanylphenyl)propan-2-one.

Molecular Properties

Compound Name1-chloro-3-(4-methyl-3-sulfanylphenyl)propan-2-one
PubChem CID131010200
Molecular FormulaC10H11ClOS
Molecular Weight214.72 g/mol
Exact Mass214.02
IUPAC Name1-chloro-3-(4-methyl-3-sulfanylphenyl)propan-2-one
SMILESCc1ccc(CC(=O)CCl)cc1S
InChIInChI=1S/C10H11ClOS/c1-7-2-3-8(5-10(7)13)4-9(12)6-11/h2-3,5,13H,4,6H2,1H3
InChIKeyLPFGFTKZNIYDND-UHFFFAOYSA-N
XLogP2.63
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 ≤ 52.63
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-chloro-3-(4-methyl-3-sulfanylphenyl)propan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-amino-3-sulfanylphenyl)-3-chloropropan-2-one
CID 130849043
1-(4-amino-3-methylphenyl)-3-chloropropan-2-one
CID 118838029
1-chloro-3-(4-methoxy-3-methylphenyl)propan-2-one
CID 134627536
N-[5-(3-chloro-2-oxopropyl)-2-methylphenyl]methanesulfonamide
CID 59878668
methyl 4-(3-chloro-2-oxopropyl)-2-methylbenzoate
CID 134635123
1-chloro-3-(4-methyl-2-sulfanylphenyl)propan-2-one
CID 130777720
ethyl 4-(3-chloro-2-oxopropyl)-2-methylbenzoate
CID 134614553
5-(3-chloropropyl)-2-methylbenzenethiol
CID 131050739
(E)-3-[4-(3-chloro-2-oxopropyl)-2-methylphenyl]prop-2-enoic acid
CID 134627537
1-[3-(bromomethyl)-4-ethylphenyl]-3-chloropropan-2-one
CID 131573477
1-(4-tert-butylphenyl)-3-chloropropan-2-one
CID 87878466
N-[(4-methyl-3-sulfanylphenyl)methyl]propanamide
CID 91363182

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(4-methyl-3-sulfanylphenyl)propan-2-one?
The IUPAC name of 1-chloro-3-(4-methyl-3-sulfanylphenyl)propan-2-one (CID 131010200) is 1-chloro-3-(4-methyl-3-sulfanylphenyl)propan-2-one.
What is the SMILES notation for 1-chloro-3-(4-methyl-3-sulfanylphenyl)propan-2-one?
The canonical SMILES for 1-chloro-3-(4-methyl-3-sulfanylphenyl)propan-2-one is Cc1ccc(CC(=O)CCl)cc1S.
What is the InChIKey of 1-chloro-3-(4-methyl-3-sulfanylphenyl)propan-2-one?
The InChIKey is LPFGFTKZNIYDND-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClOS/c1-7-2-3-8(5-10(7)13)4-9(12)6-11/h2-3,5,13H,4,6H2,1H3.
What are the key properties of 1-chloro-3-(4-methyl-3-sulfanylphenyl)propan-2-one?
1-chloro-3-(4-methyl-3-sulfanylphenyl)propan-2-one has a molecular weight of 214.72 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(4-methyl-3-sulfanylphenyl)propan-2-one is sourced from PubChem (CID 131010200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).