1-(3-methylphenyl)-3-sulfanylpropan-1-one

C10H12OS — CID 116830819

IUPAC1-(3-methylphenyl)-3-sulfanylpropan-1-one
SMILESCc1cccc(C(=O)CCS)c1
InChIInChI=1S/C10H12OS/c1-8-3-2-4-9(7-8)10(11)5-6-12/h2-4,7,12H,5-6H2,1H3
InChIKeyBNXUMHVXGXNZDY-UHFFFAOYSA-N
MW180.27 g/mol
LogP2.50
Rot. Bonds3

About 1-(3-methylphenyl)-3-sulfanylpropan-1-one

1-(3-methylphenyl)-3-sulfanylpropan-1-one (PubChem CID 116830819) has the molecular formula C10H12OS and a molecular weight of 180.27 g/mol. Its IUPAC name is 1-(3-methylphenyl)-3-sulfanylpropan-1-one.

Molecular Properties

Compound Name1-(3-methylphenyl)-3-sulfanylpropan-1-one
PubChem CID116830819
Molecular FormulaC10H12OS
Molecular Weight180.27 g/mol
Exact Mass180.06
IUPAC Name1-(3-methylphenyl)-3-sulfanylpropan-1-one
SMILESCc1cccc(C(=O)CCS)c1
InChIInChI=1S/C10H12OS/c1-8-3-2-4-9(7-8)10(11)5-6-12/h2-4,7,12H,5-6H2,1H3
InChIKeyBNXUMHVXGXNZDY-UHFFFAOYSA-N
XLogP2.50
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.27
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 1-(3-methylphenyl)-3-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-(3-methylphenyl)butan-1-one
CID 4304992
4-(3-methylphenyl)-4-oxobutanoic acid
CID 2760002
3-(methylamino)-1-(3-methylphenyl)propan-1-one
CID 83695895
4-methyl-1-(3-methylphenyl)pent-4-en-1-one
CID 114473491
methyl 6-(3-methylphenyl)-6-oxohexanoate
CID 146007506
1-(3-methylphenyl)-4-phenylbutan-1-one
CID 54171094
1-(3-methylphenyl)-3-(oxolan-2-yl)propan-1-one
CID 65167153
ethyl 6-(3-methylphenyl)-6-oxohexanoate
CID 24727324
1-(3-methylphenyl)-3-phenoxypropan-1-one
CID 60798241
1-(3-methylphenyl)-4-thiophen-2-ylbutane-1,4-dione
CID 90363401
bis(3-methylphenyl)methanone
CID 17848
1-(3-methylphenyl)but-3-en-1-one
CID 61380184

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-3-sulfanylpropan-1-one?
The IUPAC name of 1-(3-methylphenyl)-3-sulfanylpropan-1-one (CID 116830819) is 1-(3-methylphenyl)-3-sulfanylpropan-1-one.
What is the SMILES notation for 1-(3-methylphenyl)-3-sulfanylpropan-1-one?
The canonical SMILES for 1-(3-methylphenyl)-3-sulfanylpropan-1-one is Cc1cccc(C(=O)CCS)c1.
What is the InChIKey of 1-(3-methylphenyl)-3-sulfanylpropan-1-one?
The InChIKey is BNXUMHVXGXNZDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12OS/c1-8-3-2-4-9(7-8)10(11)5-6-12/h2-4,7,12H,5-6H2,1H3.
What are the key properties of 1-(3-methylphenyl)-3-sulfanylpropan-1-one?
1-(3-methylphenyl)-3-sulfanylpropan-1-one has a molecular weight of 180.27 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-3-sulfanylpropan-1-one is sourced from PubChem (CID 116830819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).