1-(3-chlorophenyl)-3-phenyl-3-phenylsulfanylpropan-1-one

C21H17ClOS — CID 56678860

IUPAC1-(3-chlorophenyl)-3-phenyl-3-phenylsulfanylpropan-1-one
SMILESO=C(CC(Sc1ccccc1)c1ccccc1)c1cccc(Cl)c1
InChIInChI=1S/C21H17ClOS/c22-18-11-7-10-17(14-18)20(23)15-21(16-8-3-1-4-9-16)24-19-12-5-2-6-13-19/h1-14,21H,15H2
InChIKeyWKPDSRKWEVUYIR-UHFFFAOYSA-N
MW352.89 g/mol
LogP6.45
Rot. Bonds6

About 1-(3-chlorophenyl)-3-phenyl-3-phenylsulfanylpropan-1-one

1-(3-chlorophenyl)-3-phenyl-3-phenylsulfanylpropan-1-one (PubChem CID 56678860) has the molecular formula C21H17ClOS and a molecular weight of 352.89 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-phenyl-3-phenylsulfanylpropan-1-one.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-phenyl-3-phenylsulfanylpropan-1-one
PubChem CID56678860
Molecular FormulaC21H17ClOS
Molecular Weight352.89 g/mol
Exact Mass352.07
IUPAC Name1-(3-chlorophenyl)-3-phenyl-3-phenylsulfanylpropan-1-one
SMILESO=C(CC(Sc1ccccc1)c1ccccc1)c1cccc(Cl)c1
InChIInChI=1S/C21H17ClOS/c22-18-11-7-10-17(14-18)20(23)15-21(16-8-3-1-4-9-16)24-19-12-5-2-6-13-19/h1-14,21H,15H2
InChIKeyWKPDSRKWEVUYIR-UHFFFAOYSA-N
XLogP6.45
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.89
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-phenyl-3-phenylsulfanylpropan-1-one?
The IUPAC name of 1-(3-chlorophenyl)-3-phenyl-3-phenylsulfanylpropan-1-one (CID 56678860) is 1-(3-chlorophenyl)-3-phenyl-3-phenylsulfanylpropan-1-one.
What is the SMILES notation for 1-(3-chlorophenyl)-3-phenyl-3-phenylsulfanylpropan-1-one?
The canonical SMILES for 1-(3-chlorophenyl)-3-phenyl-3-phenylsulfanylpropan-1-one is O=C(CC(Sc1ccccc1)c1ccccc1)c1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-3-phenyl-3-phenylsulfanylpropan-1-one?
The InChIKey is WKPDSRKWEVUYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClOS/c22-18-11-7-10-17(14-18)20(23)15-21(16-8-3-1-4-9-16)24-19-12-5-2-6-13-19/h1-14,21H,15H2.
What are the key properties of 1-(3-chlorophenyl)-3-phenyl-3-phenylsulfanylpropan-1-one?
1-(3-chlorophenyl)-3-phenyl-3-phenylsulfanylpropan-1-one has a molecular weight of 352.89 g/mol, XLogP of 6.45, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-phenyl-3-phenylsulfanylpropan-1-one is sourced from PubChem (CID 56678860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).