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

C16H13ClOS — CID 54163165

IUPAC3-(3-chloro-4-methylsulfanylphenyl)-1-phenylprop-2-en-1-one
SMILESCSc1ccc(C=CC(=O)c2ccccc2)cc1Cl
InChIInChI=1S/C16H13ClOS/c1-19-16-10-8-12(11-14(16)17)7-9-15(18)13-5-3-2-4-6-13/h2-11H,1H3
InChIKeyOPVINYAZJCEDRY-UHFFFAOYSA-N
MW288.80 g/mol
LogP4.96
Rot. Bonds4

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

3-(3-chloro-4-methylsulfanylphenyl)-1-phenylprop-2-en-1-one (PubChem CID 54163165) has the molecular formula C16H13ClOS and a molecular weight of 288.80 g/mol. Its IUPAC name is 3-(3-chloro-4-methylsulfanylphenyl)-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name3-(3-chloro-4-methylsulfanylphenyl)-1-phenylprop-2-en-1-one
PubChem CID54163165
Molecular FormulaC16H13ClOS
Molecular Weight288.80 g/mol
Exact Mass288.04
IUPAC Name3-(3-chloro-4-methylsulfanylphenyl)-1-phenylprop-2-en-1-one
SMILESCSc1ccc(C=CC(=O)c2ccccc2)cc1Cl
InChIInChI=1S/C16H13ClOS/c1-19-16-10-8-12(11-14(16)17)7-9-15(18)13-5-3-2-4-6-13/h2-11H,1H3
InChIKeyOPVINYAZJCEDRY-UHFFFAOYSA-N
XLogP4.96
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.80
LogP ≤ 54.96
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

3-(3-chloro-4-hydroxyphenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 75268565
(Z)-3-(4-chlorophenyl)-1-phenylprop-2-en-1-one
CID 7292267
(E)-3-[4-[(E)-2-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]ethenyl]phenyl]-1-phenylprop-2-en-1-one
CID 102135410
1,3-diphenylprop-2-en-1-one;ethane
CID 91274718
(Z)-3-(3,4-dichlorophenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 54602092
3-(3-amino-4-methylphenyl)-1-phenylprop-2-en-1-one
CID 57146886
1,3-diphenylprop-2-en-1-one;1-phenylethanone
CID 174503115
(E)-3-(4-methoxy-3-propan-2-ylphenyl)-1-phenylprop-2-en-1-one
CID 71724298
(2E,4E)-5-(3,4-dichlorophenyl)-3-phenylpenta-2,4-dienoic acid
CID 18419397
3-[3-(3-oxo-3-phenylprop-1-enyl)phenyl]prop-2-enoic acid
CID 75076829
(E)-3-(4-methylsulfanylphenyl)-1-[3-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 5379882
(E)-3-(2-chlorophenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 11842511

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methylsulfanylphenyl)-1-phenylprop-2-en-1-one?
The IUPAC name of 3-(3-chloro-4-methylsulfanylphenyl)-1-phenylprop-2-en-1-one (CID 54163165) is 3-(3-chloro-4-methylsulfanylphenyl)-1-phenylprop-2-en-1-one.
What is the SMILES notation for 3-(3-chloro-4-methylsulfanylphenyl)-1-phenylprop-2-en-1-one?
The canonical SMILES for 3-(3-chloro-4-methylsulfanylphenyl)-1-phenylprop-2-en-1-one is CSc1ccc(C=CC(=O)c2ccccc2)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-methylsulfanylphenyl)-1-phenylprop-2-en-1-one?
The InChIKey is OPVINYAZJCEDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClOS/c1-19-16-10-8-12(11-14(16)17)7-9-15(18)13-5-3-2-4-6-13/h2-11H,1H3.
What are the key properties of 3-(3-chloro-4-methylsulfanylphenyl)-1-phenylprop-2-en-1-one?
3-(3-chloro-4-methylsulfanylphenyl)-1-phenylprop-2-en-1-one has a molecular weight of 288.80 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methylsulfanylphenyl)-1-phenylprop-2-en-1-one is sourced from PubChem (CID 54163165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).