2-butylsulfinyl-1-(4-chlorophenyl)propan-1-one

C13H17ClO2S — CID 64639339

IUPAC2-butylsulfinyl-1-(4-chlorophenyl)propan-1-one
SMILESCCCCS(=O)C(C)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H17ClO2S/c1-3-4-9-17(16)10(2)13(15)11-5-7-12(14)8-6-11/h5-8,10H,3-4,9H2,1-2H3
InChIKeyQFGXYEZUXPCSMF-UHFFFAOYSA-N
MW272.80 g/mol
LogP3.46
Rot. Bonds6

About 2-butylsulfinyl-1-(4-chlorophenyl)propan-1-one

2-butylsulfinyl-1-(4-chlorophenyl)propan-1-one (PubChem CID 64639339) has the molecular formula C13H17ClO2S and a molecular weight of 272.80 g/mol. Its IUPAC name is 2-butylsulfinyl-1-(4-chlorophenyl)propan-1-one.

Molecular Properties

Compound Name2-butylsulfinyl-1-(4-chlorophenyl)propan-1-one
PubChem CID64639339
Molecular FormulaC13H17ClO2S
Molecular Weight272.80 g/mol
Exact Mass272.06
IUPAC Name2-butylsulfinyl-1-(4-chlorophenyl)propan-1-one
SMILESCCCCS(=O)C(C)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H17ClO2S/c1-3-4-9-17(16)10(2)13(15)11-5-7-12(14)8-6-11/h5-8,10H,3-4,9H2,1-2H3
InChIKeyQFGXYEZUXPCSMF-UHFFFAOYSA-N
XLogP3.46
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.80
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-butylsulfinyl-1-(4-chlorophenyl)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

Related Compounds

2-(4-chlorobenzoyl)hexanoic acid
CID 67831538
2-(3-hydroxypropylsulfinyl)-1-phenylpropan-1-one
CID 123120245
2,3-bis(butylsulfinyl)propyl 4-chlorobenzoate
CID 2896181
1-(4-chlorophenyl)-2-[methyl(pentyl)amino]propan-1-one
CID 43796020
1-(4-chlorophenyl)octadecan-1-one
CID 3660100
1-(4-chlorophenyl)-2-hydroxypentan-1-one
CID 103453897
1-(4-chlorophenyl)heptan-1-one
CID 12510889
2-butan-2-ylsulfanyl-1-(4-chlorophenyl)propan-1-one
CID 43412517
2-(2-butoxyethoxy)-1-(4-chlorophenyl)propan-1-one
CID 43800190
1-(4-ethylphenyl)-2-ethylsulfinylpropan-1-one
CID 64639873
2-butan-2-ylsulfinyl-1-(4-chlorophenyl)ethanone
CID 64638854
1-(4-chlorophenyl)-2-methylbutane-1,3-dione
CID 83533665

Frequently Asked Questions

What is the IUPAC name of 2-butylsulfinyl-1-(4-chlorophenyl)propan-1-one?
The IUPAC name of 2-butylsulfinyl-1-(4-chlorophenyl)propan-1-one (CID 64639339) is 2-butylsulfinyl-1-(4-chlorophenyl)propan-1-one.
What is the SMILES notation for 2-butylsulfinyl-1-(4-chlorophenyl)propan-1-one?
The canonical SMILES for 2-butylsulfinyl-1-(4-chlorophenyl)propan-1-one is CCCCS(=O)C(C)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-butylsulfinyl-1-(4-chlorophenyl)propan-1-one?
The InChIKey is QFGXYEZUXPCSMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO2S/c1-3-4-9-17(16)10(2)13(15)11-5-7-12(14)8-6-11/h5-8,10H,3-4,9H2,1-2H3.
What are the key properties of 2-butylsulfinyl-1-(4-chlorophenyl)propan-1-one?
2-butylsulfinyl-1-(4-chlorophenyl)propan-1-one has a molecular weight of 272.80 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfinyl-1-(4-chlorophenyl)propan-1-one is sourced from PubChem (CID 64639339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).