2-(4-methoxyphenyl)sulfanylpentan-3-one

C12H16O2S — CID 60973114

IUPAC2-(4-methoxyphenyl)sulfanylpentan-3-one
SMILESCCC(=O)C(C)Sc1ccc(OC)cc1
InChIInChI=1S/C12H16O2S/c1-4-12(13)9(2)15-11-7-5-10(14-3)6-8-11/h5-9H,4H2,1-3H3
InChIKeyZXVKPIJFPKGPAD-UHFFFAOYSA-N
MW224.32 g/mol
LogP3.15
Rot. Bonds5

About 2-(4-methoxyphenyl)sulfanylpentan-3-one

2-(4-methoxyphenyl)sulfanylpentan-3-one (PubChem CID 60973114) has the molecular formula C12H16O2S and a molecular weight of 224.32 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)sulfanylpentan-3-one.

Molecular Properties

Compound Name2-(4-methoxyphenyl)sulfanylpentan-3-one
PubChem CID60973114
Molecular FormulaC12H16O2S
Molecular Weight224.32 g/mol
Exact Mass224.09
IUPAC Name2-(4-methoxyphenyl)sulfanylpentan-3-one
SMILESCCC(=O)C(C)Sc1ccc(OC)cc1
InChIInChI=1S/C12H16O2S/c1-4-12(13)9(2)15-11-7-5-10(14-3)6-8-11/h5-9H,4H2,1-3H3
InChIKeyZXVKPIJFPKGPAD-UHFFFAOYSA-N
XLogP3.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(4-methoxyphenyl)sulfanylpentan-3-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

(2R)-2-(4-methoxyphenyl)sulfanyl-N-methylpropanamide
CID 30378344
N-butyl-2-(4-methoxyphenyl)sulfanylpropanamide
CID 43876418
(2S)-2-(4-methoxyphenyl)sulfanyl-N-pentylpropanamide
CID 38016340
N-(2-aminoethyl)-2-(4-methoxyphenyl)sulfanylpropanamide
CID 119382103
2-(4-methoxyphenyl)sulfanyl-N-(3-methylbutyl)propanamide
CID 132760074
(2S)-N-(2,6-diethylphenyl)-2-(4-methoxyphenyl)sulfanylpropanamide
CID 28631658
ethyl 3-[2-(4-methoxyphenyl)sulfanylpropanoylamino]propanoate
CID 51093901
ethyl 3-[[(2S)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]propanoate
CID 94809358
(2S)-N-(3-ethoxypropyl)-2-(4-methoxyphenyl)sulfanylpropanamide
CID 28632770
(2S)-2-[2-(4-methoxyphenyl)sulfanylpropanoylamino]propanoic acid
CID 119238130
2-(4-methoxyphenyl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one
CID 132760012
(2R)-N-butylsulfonyl-2-(4-methoxyphenyl)sulfanylpropanamide
CID 94190179

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)sulfanylpentan-3-one?
The IUPAC name of 2-(4-methoxyphenyl)sulfanylpentan-3-one (CID 60973114) is 2-(4-methoxyphenyl)sulfanylpentan-3-one.
What is the SMILES notation for 2-(4-methoxyphenyl)sulfanylpentan-3-one?
The canonical SMILES for 2-(4-methoxyphenyl)sulfanylpentan-3-one is CCC(=O)C(C)Sc1ccc(OC)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)sulfanylpentan-3-one?
The InChIKey is ZXVKPIJFPKGPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2S/c1-4-12(13)9(2)15-11-7-5-10(14-3)6-8-11/h5-9H,4H2,1-3H3.
What are the key properties of 2-(4-methoxyphenyl)sulfanylpentan-3-one?
2-(4-methoxyphenyl)sulfanylpentan-3-one has a molecular weight of 224.32 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)sulfanylpentan-3-one is sourced from PubChem (CID 60973114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).