3-(4-chlorophenyl)sulfanyl-1-(4-methylphenyl)propan-1-one

C16H15ClOS — CID 4182413

IUPAC3-(4-chlorophenyl)sulfanyl-1-(4-methylphenyl)propan-1-one
SMILESCc1ccc(C(=O)CCSc2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H15ClOS/c1-12-2-4-13(5-3-12)16(18)10-11-19-15-8-6-14(17)7-9-15/h2-9H,10-11H2,1H3
InChIKeyAQYHKPUZCXCFMM-UHFFFAOYSA-N
MW290.82 g/mol
LogP5.01
Rot. Bonds5

About 3-(4-chlorophenyl)sulfanyl-1-(4-methylphenyl)propan-1-one

3-(4-chlorophenyl)sulfanyl-1-(4-methylphenyl)propan-1-one (PubChem CID 4182413) has the molecular formula C16H15ClOS and a molecular weight of 290.82 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfanyl-1-(4-methylphenyl)propan-1-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)sulfanyl-1-(4-methylphenyl)propan-1-one
PubChem CID4182413
Molecular FormulaC16H15ClOS
Molecular Weight290.82 g/mol
Exact Mass290.05
IUPAC Name3-(4-chlorophenyl)sulfanyl-1-(4-methylphenyl)propan-1-one
SMILESCc1ccc(C(=O)CCSc2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H15ClOS/c1-12-2-4-13(5-3-12)16(18)10-11-19-15-8-6-14(17)7-9-15/h2-9H,10-11H2,1H3
InChIKeyAQYHKPUZCXCFMM-UHFFFAOYSA-N
XLogP5.01
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.82
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfanyl-1-(4-methylphenyl)propan-1-one?
The IUPAC name of 3-(4-chlorophenyl)sulfanyl-1-(4-methylphenyl)propan-1-one (CID 4182413) is 3-(4-chlorophenyl)sulfanyl-1-(4-methylphenyl)propan-1-one.
What is the SMILES notation for 3-(4-chlorophenyl)sulfanyl-1-(4-methylphenyl)propan-1-one?
The canonical SMILES for 3-(4-chlorophenyl)sulfanyl-1-(4-methylphenyl)propan-1-one is Cc1ccc(C(=O)CCSc2ccc(Cl)cc2)cc1.
What is the InChIKey of 3-(4-chlorophenyl)sulfanyl-1-(4-methylphenyl)propan-1-one?
The InChIKey is AQYHKPUZCXCFMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClOS/c1-12-2-4-13(5-3-12)16(18)10-11-19-15-8-6-14(17)7-9-15/h2-9H,10-11H2,1H3.
What are the key properties of 3-(4-chlorophenyl)sulfanyl-1-(4-methylphenyl)propan-1-one?
3-(4-chlorophenyl)sulfanyl-1-(4-methylphenyl)propan-1-one has a molecular weight of 290.82 g/mol, XLogP of 5.01, 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-(4-methylphenyl)propan-1-one is sourced from PubChem (CID 4182413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).