(Z)-3-(4-methylphenyl)sulfanyl-1-phenylprop-2-en-1-one

C16H14OS — CID 2245367

IUPAC(Z)-3-(4-methylphenyl)sulfanyl-1-phenylprop-2-en-1-one
SMILESCc1ccc(S/C=C\C(=O)c2ccccc2)cc1
InChIInChI=1S/C16H14OS/c1-13-7-9-15(10-8-13)18-12-11-16(17)14-5-3-2-4-6-14/h2-12H,1H3/b12-11-
InChIKeyJIGCTQPJIYHTJG-QXMHVHEDSA-N
MW254.35 g/mol
LogP4.48
Rot. Bonds4

About (Z)-3-(4-methylphenyl)sulfanyl-1-phenylprop-2-en-1-one

(Z)-3-(4-methylphenyl)sulfanyl-1-phenylprop-2-en-1-one (PubChem CID 2245367) has the molecular formula C16H14OS and a molecular weight of 254.35 g/mol. Its IUPAC name is (Z)-3-(4-methylphenyl)sulfanyl-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-(4-methylphenyl)sulfanyl-1-phenylprop-2-en-1-one
PubChem CID2245367
Molecular FormulaC16H14OS
Molecular Weight254.35 g/mol
Exact Mass254.08
IUPAC Name(Z)-3-(4-methylphenyl)sulfanyl-1-phenylprop-2-en-1-one
SMILESCc1ccc(S/C=C\C(=O)c2ccccc2)cc1
InChIInChI=1S/C16H14OS/c1-13-7-9-15(10-8-13)18-12-11-16(17)14-5-3-2-4-6-14/h2-12H,1H3/b12-11-
InChIKeyJIGCTQPJIYHTJG-QXMHVHEDSA-N
XLogP4.48
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 ≤ 54.48
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
Thioxanthone
CID 10295
1-Phenyl-2-(phenylsulphonyl)ethan-1-one
CID 76949
4-(Methylthio)benzaldehyde
CID 76985
Methanone, (4-((4-methylphenyl)thio)phenyl)phenyl-
CID 174341
Mls000756557
CID 312601
2-((4-Methylphenyl)sulphonyl)-1-phenylethan-1-one
CID 97654
1-(4-(Phenylthio)phenyl)ethan-1-one
CID 66287
2-Phenyl-4H-1-benzothiopyran-4-one
CID 69914
2,4-Diethylthioxanthone
CID 122825
2-(Phenylsulfonyl)-1-p-tolylethanone
CID 15627039
1-[4-(Phenylsulfinyl)phenyl]-1-ethanone
CID 1487167

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-methylphenyl)sulfanyl-1-phenylprop-2-en-1-one?
The IUPAC name of (Z)-3-(4-methylphenyl)sulfanyl-1-phenylprop-2-en-1-one (CID 2245367) is (Z)-3-(4-methylphenyl)sulfanyl-1-phenylprop-2-en-1-one.
What is the SMILES notation for (Z)-3-(4-methylphenyl)sulfanyl-1-phenylprop-2-en-1-one?
The canonical SMILES for (Z)-3-(4-methylphenyl)sulfanyl-1-phenylprop-2-en-1-one is Cc1ccc(S/C=C\C(=O)c2ccccc2)cc1.
What is the InChIKey of (Z)-3-(4-methylphenyl)sulfanyl-1-phenylprop-2-en-1-one?
The InChIKey is JIGCTQPJIYHTJG-QXMHVHEDSA-N. The full InChI is InChI=1S/C16H14OS/c1-13-7-9-15(10-8-13)18-12-11-16(17)14-5-3-2-4-6-14/h2-12H,1H3/b12-11-.
What are the key properties of (Z)-3-(4-methylphenyl)sulfanyl-1-phenylprop-2-en-1-one?
(Z)-3-(4-methylphenyl)sulfanyl-1-phenylprop-2-en-1-one has a molecular weight of 254.35 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-methylphenyl)sulfanyl-1-phenylprop-2-en-1-one is sourced from PubChem (CID 2245367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).