1-(3-chlorophenyl)-3-(4-methylphenyl)-3-phenylsulfanylpropan-1-one

C22H19ClOS — CID 56682173

IUPAC1-(3-chlorophenyl)-3-(4-methylphenyl)-3-phenylsulfanylpropan-1-one
SMILESCc1ccc(C(CC(=O)c2cccc(Cl)c2)Sc2ccccc2)cc1
InChIInChI=1S/C22H19ClOS/c1-16-10-12-17(13-11-16)22(25-20-8-3-2-4-9-20)15-21(24)18-6-5-7-19(23)14-18/h2-14,22H,15H2,1H3
InChIKeyRETHZZNFLLDIOG-UHFFFAOYSA-N
MW366.91 g/mol
LogP6.75
Rot. Bonds6

About 1-(3-chlorophenyl)-3-(4-methylphenyl)-3-phenylsulfanylpropan-1-one

1-(3-chlorophenyl)-3-(4-methylphenyl)-3-phenylsulfanylpropan-1-one (PubChem CID 56682173) has the molecular formula C22H19ClOS and a molecular weight of 366.91 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-(4-methylphenyl)-3-phenylsulfanylpropan-1-one.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-(4-methylphenyl)-3-phenylsulfanylpropan-1-one
PubChem CID56682173
Molecular FormulaC22H19ClOS
Molecular Weight366.91 g/mol
Exact Mass366.08
IUPAC Name1-(3-chlorophenyl)-3-(4-methylphenyl)-3-phenylsulfanylpropan-1-one
SMILESCc1ccc(C(CC(=O)c2cccc(Cl)c2)Sc2ccccc2)cc1
InChIInChI=1S/C22H19ClOS/c1-16-10-12-17(13-11-16)22(25-20-8-3-2-4-9-20)15-21(24)18-6-5-7-19(23)14-18/h2-14,22H,15H2,1H3
InChIKeyRETHZZNFLLDIOG-UHFFFAOYSA-N
XLogP6.75
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.91
LogP ≤ 56.75
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-(4-methylphenyl)-3-phenylsulfanylpropan-1-one?
The IUPAC name of 1-(3-chlorophenyl)-3-(4-methylphenyl)-3-phenylsulfanylpropan-1-one (CID 56682173) is 1-(3-chlorophenyl)-3-(4-methylphenyl)-3-phenylsulfanylpropan-1-one.
What is the SMILES notation for 1-(3-chlorophenyl)-3-(4-methylphenyl)-3-phenylsulfanylpropan-1-one?
The canonical SMILES for 1-(3-chlorophenyl)-3-(4-methylphenyl)-3-phenylsulfanylpropan-1-one is Cc1ccc(C(CC(=O)c2cccc(Cl)c2)Sc2ccccc2)cc1.
What is the InChIKey of 1-(3-chlorophenyl)-3-(4-methylphenyl)-3-phenylsulfanylpropan-1-one?
The InChIKey is RETHZZNFLLDIOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClOS/c1-16-10-12-17(13-11-16)22(25-20-8-3-2-4-9-20)15-21(24)18-6-5-7-19(23)14-18/h2-14,22H,15H2,1H3.
What are the key properties of 1-(3-chlorophenyl)-3-(4-methylphenyl)-3-phenylsulfanylpropan-1-one?
1-(3-chlorophenyl)-3-(4-methylphenyl)-3-phenylsulfanylpropan-1-one has a molecular weight of 366.91 g/mol, XLogP of 6.75, 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-(4-methylphenyl)-3-phenylsulfanylpropan-1-one is sourced from PubChem (CID 56682173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).