(E)-3-(4-methylsulfanylphenyl)-1-(4-phenylphenyl)prop-2-en-1-one

C22H18OS — CID 5379094

IUPAC(E)-3-(4-methylsulfanylphenyl)-1-(4-phenylphenyl)prop-2-en-1-one
SMILESCSc1ccc(/C=C/C(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C22H18OS/c1-24-21-14-7-17(8-15-21)9-16-22(23)20-12-10-19(11-13-20)18-5-3-2-4-6-18/h2-16H,1H3/b16-9+
InChIKeyQFFISNWYHBENBE-CXUHLZMHSA-N
MW330.45 g/mol
LogP5.97
Rot. Bonds5

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

(E)-3-(4-methylsulfanylphenyl)-1-(4-phenylphenyl)prop-2-en-1-one (PubChem CID 5379094) has the molecular formula C22H18OS and a molecular weight of 330.45 g/mol. Its IUPAC name is (E)-3-(4-methylsulfanylphenyl)-1-(4-phenylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-methylsulfanylphenyl)-1-(4-phenylphenyl)prop-2-en-1-one
PubChem CID5379094
Molecular FormulaC22H18OS
Molecular Weight330.45 g/mol
Exact Mass330.11
IUPAC Name(E)-3-(4-methylsulfanylphenyl)-1-(4-phenylphenyl)prop-2-en-1-one
SMILESCSc1ccc(/C=C/C(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C22H18OS/c1-24-21-14-7-17(8-15-21)9-16-22(23)20-12-10-19(11-13-20)18-5-3-2-4-6-18/h2-16H,1H3/b16-9+
InChIKeyQFFISNWYHBENBE-CXUHLZMHSA-N
XLogP5.97
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.45
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Isopropylthioxanthone
CID 79633
Methanone, (4-((4-methylphenyl)thio)phenyl)phenyl-
CID 174341
2,4-Diethylthioxanthone
CID 122825
1-(4-(Phenylthio)phenyl)ethan-1-one
CID 66287
1-(4-(Methylthio)phenyl)ethan-1-one
CID 74501
1-[4-(Phenylsulfinyl)phenyl]-1-ethanone
CID 1487167
S-(4-Methylphenyl) benzenecarbothioate
CID 25207
Mls000756557
CID 312601
2-(p-Tolylthio)naphthalene-1,4-dione
CID 15032092
1-Propanone, 1-(4-((4-benzoylphenyl)thio)phenyl)-2-methyl-2-((4-methylphenyl)sulfonyl)-
CID 22019766
Benzophenone, 4-methyl-4'-phenyl-
CID 217661
4'-(Methylthio)(1,1'-biphenyl)-4-carboxaldehyde
CID 1394475

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methylsulfanylphenyl)-1-(4-phenylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4-methylsulfanylphenyl)-1-(4-phenylphenyl)prop-2-en-1-one (CID 5379094) is (E)-3-(4-methylsulfanylphenyl)-1-(4-phenylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-methylsulfanylphenyl)-1-(4-phenylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-methylsulfanylphenyl)-1-(4-phenylphenyl)prop-2-en-1-one is CSc1ccc(/C=C/C(=O)c2ccc(-c3ccccc3)cc2)cc1.
What is the InChIKey of (E)-3-(4-methylsulfanylphenyl)-1-(4-phenylphenyl)prop-2-en-1-one?
The InChIKey is QFFISNWYHBENBE-CXUHLZMHSA-N. The full InChI is InChI=1S/C22H18OS/c1-24-21-14-7-17(8-15-21)9-16-22(23)20-12-10-19(11-13-20)18-5-3-2-4-6-18/h2-16H,1H3/b16-9+.
What are the key properties of (E)-3-(4-methylsulfanylphenyl)-1-(4-phenylphenyl)prop-2-en-1-one?
(E)-3-(4-methylsulfanylphenyl)-1-(4-phenylphenyl)prop-2-en-1-one has a molecular weight of 330.45 g/mol, XLogP of 5.97, 5 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-(4-phenylphenyl)prop-2-en-1-one is sourced from PubChem (CID 5379094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).