1-(3-methylsulfanylphenyl)propan-2-one

C10H12OS — CID 53248151

IUPAC1-(3-methylsulfanylphenyl)propan-2-one
SMILESCSc1cccc(CC(C)=O)c1
InChIInChI=1S/C10H12OS/c1-8(11)6-9-4-3-5-10(7-9)12-2/h3-5,7H,6H2,1-2H3
InChIKeyQEILDTHLINQHSY-UHFFFAOYSA-N
MW180.27 g/mol
LogP2.54
Rot. Bonds3

About 1-(3-methylsulfanylphenyl)propan-2-one

1-(3-methylsulfanylphenyl)propan-2-one (PubChem CID 53248151) has the molecular formula C10H12OS and a molecular weight of 180.27 g/mol. Its IUPAC name is 1-(3-methylsulfanylphenyl)propan-2-one.

Molecular Properties

Compound Name1-(3-methylsulfanylphenyl)propan-2-one
PubChem CID53248151
Molecular FormulaC10H12OS
Molecular Weight180.27 g/mol
Exact Mass180.06
IUPAC Name1-(3-methylsulfanylphenyl)propan-2-one
SMILESCSc1cccc(CC(C)=O)c1
InChIInChI=1S/C10H12OS/c1-8(11)6-9-4-3-5-10(7-9)12-2/h3-5,7H,6H2,1-2H3
InChIKeyQEILDTHLINQHSY-UHFFFAOYSA-N
XLogP2.54
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.27
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(3-methylsulfanylphenyl)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

2-(3-methylsulfanylphenyl)acetamide
CID 55254407
1-(3-fluoro-5-methylsulfanylphenyl)propan-2-one
CID 118804158
1-ethyl-3-methylsulfanylbenzene
CID 14944133
(3-methylsulfanylphenyl)methylcarbamic acid
CID 69246192
benzyl 3-(3-methylsulfanylphenyl)-2-oxopropanoate
CID 134392562
1-(3-acetylphenyl)propan-2-one
CID 12950417
1-(3-chlorophenyl)propan-2-one
CID 2734097
1-(3-phosphanylphenyl)propan-2-one
CID 142179381
O-[(3-methylsulfanylphenyl)methyl]hydroxylamine
CID 117276756
1-benzyl-3-methylsulfanylbenzene
CID 54461240
benzene;1-phenylpropan-2-one
CID 21430852
1-(5-chloro-2,4-dimethoxyphenyl)-3-(3-methylsulfanylphenyl)propan-2-one
CID 159542863

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfanylphenyl)propan-2-one?
The IUPAC name of 1-(3-methylsulfanylphenyl)propan-2-one (CID 53248151) is 1-(3-methylsulfanylphenyl)propan-2-one.
What is the SMILES notation for 1-(3-methylsulfanylphenyl)propan-2-one?
The canonical SMILES for 1-(3-methylsulfanylphenyl)propan-2-one is CSc1cccc(CC(C)=O)c1.
What is the InChIKey of 1-(3-methylsulfanylphenyl)propan-2-one?
The InChIKey is QEILDTHLINQHSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12OS/c1-8(11)6-9-4-3-5-10(7-9)12-2/h3-5,7H,6H2,1-2H3.
What are the key properties of 1-(3-methylsulfanylphenyl)propan-2-one?
1-(3-methylsulfanylphenyl)propan-2-one has a molecular weight of 180.27 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfanylphenyl)propan-2-one is sourced from PubChem (CID 53248151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).