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

C17H15BrOS — CID 101427155

IUPAC(Z)-2-bromo-1-(4-methylphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
SMILESCSc1ccc(/C=C(\Br)C(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C17H15BrOS/c1-12-3-7-14(8-4-12)17(19)16(18)11-13-5-9-15(20-2)10-6-13/h3-11H,1-2H3/b16-11-
InChIKeyVJRPTXDUIFBFEM-WJDWOHSUSA-N
MW347.28 g/mol
LogP5.34
Rot. Bonds4

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

(Z)-2-bromo-1-(4-methylphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one (PubChem CID 101427155) has the molecular formula C17H15BrOS and a molecular weight of 347.28 g/mol. Its IUPAC name is (Z)-2-bromo-1-(4-methylphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-2-bromo-1-(4-methylphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
PubChem CID101427155
Molecular FormulaC17H15BrOS
Molecular Weight347.28 g/mol
Exact Mass346.00
IUPAC Name(Z)-2-bromo-1-(4-methylphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
SMILESCSc1ccc(/C=C(\Br)C(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C17H15BrOS/c1-12-3-7-14(8-4-12)17(19)16(18)11-13-5-9-15(20-2)10-6-13/h3-11H,1-2H3/b16-11-
InChIKeyVJRPTXDUIFBFEM-WJDWOHSUSA-N
XLogP5.34
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.28
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-bromo-1-(4-methylphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one?
The IUPAC name of (Z)-2-bromo-1-(4-methylphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one (CID 101427155) is (Z)-2-bromo-1-(4-methylphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one.
What is the SMILES notation for (Z)-2-bromo-1-(4-methylphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one?
The canonical SMILES for (Z)-2-bromo-1-(4-methylphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one is CSc1ccc(/C=C(\Br)C(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of (Z)-2-bromo-1-(4-methylphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one?
The InChIKey is VJRPTXDUIFBFEM-WJDWOHSUSA-N. The full InChI is InChI=1S/C17H15BrOS/c1-12-3-7-14(8-4-12)17(19)16(18)11-13-5-9-15(20-2)10-6-13/h3-11H,1-2H3/b16-11-.
What are the key properties of (Z)-2-bromo-1-(4-methylphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one?
(Z)-2-bromo-1-(4-methylphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one has a molecular weight of 347.28 g/mol, XLogP of 5.34, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-bromo-1-(4-methylphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one is sourced from PubChem (CID 101427155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).