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

C17H16OS — CID 5377812

IUPAC(E)-1-(4-methylphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
SMILESCSc1ccc(/C=C/C(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C17H16OS/c1-13-3-8-15(9-4-13)17(18)12-7-14-5-10-16(19-2)11-6-14/h3-12H,1-2H3/b12-7+
InChIKeyOZJHMGGPZMUIJN-KPKJPENVSA-N
MW268.38 g/mol
LogP4.61
Rot. Bonds4

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

(E)-1-(4-methylphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one (PubChem CID 5377812) has the molecular formula C17H16OS and a molecular weight of 268.38 g/mol. Its IUPAC name is (E)-1-(4-methylphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-methylphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
PubChem CID5377812
Molecular FormulaC17H16OS
Molecular Weight268.38 g/mol
Exact Mass268.09
IUPAC Name(E)-1-(4-methylphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
SMILESCSc1ccc(/C=C/C(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C17H16OS/c1-13-3-8-15(9-4-13)17(18)12-7-14-5-10-16(19-2)11-6-14/h3-12H,1-2H3/b12-7+
InChIKeyOZJHMGGPZMUIJN-KPKJPENVSA-N
XLogP4.61
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 54.61
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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Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-methylphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-methylphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one (CID 5377812) is (E)-1-(4-methylphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-methylphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-methylphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one is CSc1ccc(/C=C/C(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of (E)-1-(4-methylphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one?
The InChIKey is OZJHMGGPZMUIJN-KPKJPENVSA-N. The full InChI is InChI=1S/C17H16OS/c1-13-3-8-15(9-4-13)17(18)12-7-14-5-10-16(19-2)11-6-14/h3-12H,1-2H3/b12-7+.
What are the key properties of (E)-1-(4-methylphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one?
(E)-1-(4-methylphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one has a molecular weight of 268.38 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-methylphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one is sourced from PubChem (CID 5377812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).