1-(4-chlorophenyl)-2-(3-hydroxy-2-methylpropyl)sulfanylpropan-1-one

C13H17ClO2S — CID 66104075

IUPAC1-(4-chlorophenyl)-2-(3-hydroxy-2-methylpropyl)sulfanylpropan-1-one
SMILESCC(CO)CSC(C)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H17ClO2S/c1-9(7-15)8-17-10(2)13(16)11-3-5-12(14)6-4-11/h3-6,9-10,15H,7-8H2,1-2H3
InChIKeySAUCZSUSOYQVJN-UHFFFAOYSA-N
MW272.80 g/mol
LogP3.27
Rot. Bonds6

About 1-(4-chlorophenyl)-2-(3-hydroxy-2-methylpropyl)sulfanylpropan-1-one

1-(4-chlorophenyl)-2-(3-hydroxy-2-methylpropyl)sulfanylpropan-1-one (PubChem CID 66104075) has the molecular formula C13H17ClO2S and a molecular weight of 272.80 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-(3-hydroxy-2-methylpropyl)sulfanylpropan-1-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-(3-hydroxy-2-methylpropyl)sulfanylpropan-1-one
PubChem CID66104075
Molecular FormulaC13H17ClO2S
Molecular Weight272.80 g/mol
Exact Mass272.06
IUPAC Name1-(4-chlorophenyl)-2-(3-hydroxy-2-methylpropyl)sulfanylpropan-1-one
SMILESCC(CO)CSC(C)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H17ClO2S/c1-9(7-15)8-17-10(2)13(16)11-3-5-12(14)6-4-11/h3-6,9-10,15H,7-8H2,1-2H3
InChIKeySAUCZSUSOYQVJN-UHFFFAOYSA-N
XLogP3.27
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.80
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(4-chlorophenyl)-2-(3-hydroxy-2-methylpropyl)sulfanylpropan-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

Related Compounds

1-(4-chlorophenyl)-2-(2,3-dihydroxypropylsulfanyl)propan-1-one
CID 79670711
N-[1-(4-chlorophenyl)ethyl]-2-(3-hydroxy-2-methylpropyl)sulfanylpropanamide
CID 111542629
2-[(4-chlorophenyl)methylsulfanyl]-1-(4-methylphenyl)propan-1-one
CID 115569366
2-butan-2-ylsulfanyl-1-(4-chlorophenyl)propan-1-one
CID 43412517
(2S)-N-(5-chloro-2-fluorophenyl)-2-[(2R)-3-hydroxy-2-methylpropyl]sulfanylpropanamide
CID 95968650
N-(2-amino-4-chlorophenyl)-2-(3-hydroxy-2-methylpropyl)sulfanylpropanamide
CID 66103984
3-(4-chlorophenyl)-2-methyl-3-oxopropanal
CID 175484761
1-(4-chlorophenyl)-2-(2-methylfuran-3-yl)sulfanylpropan-1-one
CID 114000854
1-(4-chlorophenyl)-2-(2,5-dichlorophenyl)sulfanylpropan-1-one
CID 43414073
2-(4-chlorophenyl)sulfanyl-1-(4-methylphenyl)propan-1-one
CID 43413028
1-(4-chlorophenyl)-2-methylbutane-1,3-dione
CID 83533665
4-amino-1-(4-chlorophenyl)-2-methylbutan-1-one
CID 116594848

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-(3-hydroxy-2-methylpropyl)sulfanylpropan-1-one?
The IUPAC name of 1-(4-chlorophenyl)-2-(3-hydroxy-2-methylpropyl)sulfanylpropan-1-one (CID 66104075) is 1-(4-chlorophenyl)-2-(3-hydroxy-2-methylpropyl)sulfanylpropan-1-one.
What is the SMILES notation for 1-(4-chlorophenyl)-2-(3-hydroxy-2-methylpropyl)sulfanylpropan-1-one?
The canonical SMILES for 1-(4-chlorophenyl)-2-(3-hydroxy-2-methylpropyl)sulfanylpropan-1-one is CC(CO)CSC(C)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-2-(3-hydroxy-2-methylpropyl)sulfanylpropan-1-one?
The InChIKey is SAUCZSUSOYQVJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO2S/c1-9(7-15)8-17-10(2)13(16)11-3-5-12(14)6-4-11/h3-6,9-10,15H,7-8H2,1-2H3.
What are the key properties of 1-(4-chlorophenyl)-2-(3-hydroxy-2-methylpropyl)sulfanylpropan-1-one?
1-(4-chlorophenyl)-2-(3-hydroxy-2-methylpropyl)sulfanylpropan-1-one has a molecular weight of 272.80 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-(3-hydroxy-2-methylpropyl)sulfanylpropan-1-one is sourced from PubChem (CID 66104075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).