3-(4-chlorophenyl)sulfanyl-1-(4-methoxyphenyl)-3-phenylpropan-1-one

C22H19ClO2S — CID 2731434

IUPAC3-(4-chlorophenyl)sulfanyl-1-(4-methoxyphenyl)-3-phenylpropan-1-one
SMILESCOc1ccc(C(=O)CC(Sc2ccc(Cl)cc2)c2ccccc2)cc1
InChIInChI=1S/C22H19ClO2S/c1-25-19-11-7-16(8-12-19)21(24)15-22(17-5-3-2-4-6-17)26-20-13-9-18(23)10-14-20/h2-14,22H,15H2,1H3
InChIKeyMROSIJNZIIYSDA-UHFFFAOYSA-N
MW382.91 g/mol
LogP6.45
Rot. Bonds7

About 3-(4-chlorophenyl)sulfanyl-1-(4-methoxyphenyl)-3-phenylpropan-1-one

3-(4-chlorophenyl)sulfanyl-1-(4-methoxyphenyl)-3-phenylpropan-1-one (PubChem CID 2731434) has the molecular formula C22H19ClO2S and a molecular weight of 382.91 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfanyl-1-(4-methoxyphenyl)-3-phenylpropan-1-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)sulfanyl-1-(4-methoxyphenyl)-3-phenylpropan-1-one
PubChem CID2731434
Molecular FormulaC22H19ClO2S
Molecular Weight382.91 g/mol
Exact Mass382.08
IUPAC Name3-(4-chlorophenyl)sulfanyl-1-(4-methoxyphenyl)-3-phenylpropan-1-one
SMILESCOc1ccc(C(=O)CC(Sc2ccc(Cl)cc2)c2ccccc2)cc1
InChIInChI=1S/C22H19ClO2S/c1-25-19-11-7-16(8-12-19)21(24)15-22(17-5-3-2-4-6-17)26-20-13-9-18(23)10-14-20/h2-14,22H,15H2,1H3
InChIKeyMROSIJNZIIYSDA-UHFFFAOYSA-N
XLogP6.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.91
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfanyl-1-(4-methoxyphenyl)-3-phenylpropan-1-one?
The IUPAC name of 3-(4-chlorophenyl)sulfanyl-1-(4-methoxyphenyl)-3-phenylpropan-1-one (CID 2731434) is 3-(4-chlorophenyl)sulfanyl-1-(4-methoxyphenyl)-3-phenylpropan-1-one.
What is the SMILES notation for 3-(4-chlorophenyl)sulfanyl-1-(4-methoxyphenyl)-3-phenylpropan-1-one?
The canonical SMILES for 3-(4-chlorophenyl)sulfanyl-1-(4-methoxyphenyl)-3-phenylpropan-1-one is COc1ccc(C(=O)CC(Sc2ccc(Cl)cc2)c2ccccc2)cc1.
What is the InChIKey of 3-(4-chlorophenyl)sulfanyl-1-(4-methoxyphenyl)-3-phenylpropan-1-one?
The InChIKey is MROSIJNZIIYSDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClO2S/c1-25-19-11-7-16(8-12-19)21(24)15-22(17-5-3-2-4-6-17)26-20-13-9-18(23)10-14-20/h2-14,22H,15H2,1H3.
What are the key properties of 3-(4-chlorophenyl)sulfanyl-1-(4-methoxyphenyl)-3-phenylpropan-1-one?
3-(4-chlorophenyl)sulfanyl-1-(4-methoxyphenyl)-3-phenylpropan-1-one has a molecular weight of 382.91 g/mol, XLogP of 6.45, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)sulfanyl-1-(4-methoxyphenyl)-3-phenylpropan-1-one is sourced from PubChem (CID 2731434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).