3-(4-chlorophenyl)sulfanyl-1,3-diphenylprop-2-en-1-one

C21H15ClOS — CID 71416462

IUPAC3-(4-chlorophenyl)sulfanyl-1,3-diphenylprop-2-en-1-one
SMILESO=C(C=C(Sc1ccc(Cl)cc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C21H15ClOS/c22-18-11-13-19(14-12-18)24-21(17-9-5-2-6-10-17)15-20(23)16-7-3-1-4-8-16/h1-15H
InChIKeyJWXMQTGCRHBMEG-UHFFFAOYSA-N
MW350.87 g/mol
LogP6.36
Rot. Bonds5

About 3-(4-chlorophenyl)sulfanyl-1,3-diphenylprop-2-en-1-one

3-(4-chlorophenyl)sulfanyl-1,3-diphenylprop-2-en-1-one (PubChem CID 71416462) has the molecular formula C21H15ClOS and a molecular weight of 350.87 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfanyl-1,3-diphenylprop-2-en-1-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)sulfanyl-1,3-diphenylprop-2-en-1-one
PubChem CID71416462
Molecular FormulaC21H15ClOS
Molecular Weight350.87 g/mol
Exact Mass350.05
IUPAC Name3-(4-chlorophenyl)sulfanyl-1,3-diphenylprop-2-en-1-one
SMILESO=C(C=C(Sc1ccc(Cl)cc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C21H15ClOS/c22-18-11-13-19(14-12-18)24-21(17-9-5-2-6-10-17)15-20(23)16-7-3-1-4-8-16/h1-15H
InChIKeyJWXMQTGCRHBMEG-UHFFFAOYSA-N
XLogP6.36
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.87
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(4-chlorophenyl)sulfanyl-1,3-diphenylprop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-chloro-4-[(E)-2-(4-chlorophenyl)-1-phenylethenyl]sulfanylbenzene
CID 56956432
(E)-3-(4-chlorophenyl)sulfanyl-1-phenylprop-2-en-1-one
CID 5367104
(Z)-3-(4-methylphenyl)sulfanyl-3-phenylprop-2-enoic acid
CID 5385343
[(E)-2-chloro-1-phenylethenyl]sulfanylbenzene
CID 91738284
3-hydroxy-1-phenylbut-2-en-1-one;bis((E)-3-hydroxy-1-phenylbut-2-en-1-one);iron
CID 135504737
(Z)-3-(4-chloroanilino)-1-phenylbut-2-en-1-one
CID 5408006
chlorobenzene;2-oxo-2-phenylethanethial
CID 160849489
N-[2-[[3-(4-chlorophenyl)-3-oxo-1-phenylprop-1-enyl]amino]phenyl]acetamide
CID 175155233
(Z)-3-(4-chlorophenyl)-1-phenylprop-2-en-1-one
CID 7292267
1-bromo-4-[(E)-2-chloro-1-phenylethenyl]sulfanylbenzene
CID 139262827
[(E)-4-oxo-4-phenylbut-2-en-2-yl] 4-chlorobenzoate
CID 169006940
(Z)-3-chloro-1,3-diphenylprop-2-en-1-one
CID 12890118

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfanyl-1,3-diphenylprop-2-en-1-one?
The IUPAC name of 3-(4-chlorophenyl)sulfanyl-1,3-diphenylprop-2-en-1-one (CID 71416462) is 3-(4-chlorophenyl)sulfanyl-1,3-diphenylprop-2-en-1-one.
What is the SMILES notation for 3-(4-chlorophenyl)sulfanyl-1,3-diphenylprop-2-en-1-one?
The canonical SMILES for 3-(4-chlorophenyl)sulfanyl-1,3-diphenylprop-2-en-1-one is O=C(C=C(Sc1ccc(Cl)cc1)c1ccccc1)c1ccccc1.
What is the InChIKey of 3-(4-chlorophenyl)sulfanyl-1,3-diphenylprop-2-en-1-one?
The InChIKey is JWXMQTGCRHBMEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClOS/c22-18-11-13-19(14-12-18)24-21(17-9-5-2-6-10-17)15-20(23)16-7-3-1-4-8-16/h1-15H.
What are the key properties of 3-(4-chlorophenyl)sulfanyl-1,3-diphenylprop-2-en-1-one?
3-(4-chlorophenyl)sulfanyl-1,3-diphenylprop-2-en-1-one has a molecular weight of 350.87 g/mol, XLogP of 6.36, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)sulfanyl-1,3-diphenylprop-2-en-1-one is sourced from PubChem (CID 71416462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).