(E)-3-(4-methylsulfanylphenyl)-1-phenylprop-2-en-1-one

C16H14OS — CID 5377374

IUPAC(E)-3-(4-methylsulfanylphenyl)-1-phenylprop-2-en-1-one
SMILESCSc1ccc(/C=C/C(=O)c2ccccc2)cc1
InChIInChI=1S/C16H14OS/c1-18-15-10-7-13(8-11-15)9-12-16(17)14-5-3-2-4-6-14/h2-12H,1H3/b12-9+
InChIKeyCOMMOHWAHKXFGL-FMIVXFBMSA-N
MW254.35 g/mol
LogP4.30
Rot. Bonds4

About (E)-3-(4-methylsulfanylphenyl)-1-phenylprop-2-en-1-one

(E)-3-(4-methylsulfanylphenyl)-1-phenylprop-2-en-1-one (PubChem CID 5377374) has the molecular formula C16H14OS and a molecular weight of 254.35 g/mol. Its IUPAC name is (E)-3-(4-methylsulfanylphenyl)-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-methylsulfanylphenyl)-1-phenylprop-2-en-1-one
PubChem CID5377374
Molecular FormulaC16H14OS
Molecular Weight254.35 g/mol
Exact Mass254.08
IUPAC Name(E)-3-(4-methylsulfanylphenyl)-1-phenylprop-2-en-1-one
SMILESCSc1ccc(/C=C/C(=O)c2ccccc2)cc1
InChIInChI=1S/C16H14OS/c1-18-15-10-7-13(8-11-15)9-12-16(17)14-5-3-2-4-6-14/h2-12H,1H3/b12-9+
InChIKeyCOMMOHWAHKXFGL-FMIVXFBMSA-N
XLogP4.30
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-(4-methylsulfanylphenyl)-1-phenylprop-2-en-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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methylsulfanylphenyl)-1-phenylprop-2-en-1-one?
The IUPAC name of (E)-3-(4-methylsulfanylphenyl)-1-phenylprop-2-en-1-one (CID 5377374) is (E)-3-(4-methylsulfanylphenyl)-1-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-methylsulfanylphenyl)-1-phenylprop-2-en-1-one?
The canonical SMILES for (E)-3-(4-methylsulfanylphenyl)-1-phenylprop-2-en-1-one is CSc1ccc(/C=C/C(=O)c2ccccc2)cc1.
What is the InChIKey of (E)-3-(4-methylsulfanylphenyl)-1-phenylprop-2-en-1-one?
The InChIKey is COMMOHWAHKXFGL-FMIVXFBMSA-N. The full InChI is InChI=1S/C16H14OS/c1-18-15-10-7-13(8-11-15)9-12-16(17)14-5-3-2-4-6-14/h2-12H,1H3/b12-9+.
What are the key properties of (E)-3-(4-methylsulfanylphenyl)-1-phenylprop-2-en-1-one?
(E)-3-(4-methylsulfanylphenyl)-1-phenylprop-2-en-1-one has a molecular weight of 254.35 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methylsulfanylphenyl)-1-phenylprop-2-en-1-one is sourced from PubChem (CID 5377374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).