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

C22H19ClO2S — CID 56665188

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

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

3-(4-chlorophenyl)sulfanyl-3-(4-methoxyphenyl)-1-phenylpropan-1-one (PubChem CID 56665188) has the molecular formula C22H19ClO2S and a molecular weight of 382.91 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfanyl-3-(4-methoxyphenyl)-1-phenylpropan-1-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)sulfanyl-3-(4-methoxyphenyl)-1-phenylpropan-1-one
PubChem CID56665188
Molecular FormulaC22H19ClO2S
Molecular Weight382.91 g/mol
Exact Mass382.08
IUPAC Name3-(4-chlorophenyl)sulfanyl-3-(4-methoxyphenyl)-1-phenylpropan-1-one
SMILESCOc1ccc(C(CC(=O)c2ccccc2)Sc2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H19ClO2S/c1-25-19-11-7-17(8-12-19)22(26-20-13-9-18(23)10-14-20)15-21(24)16-5-3-2-4-6-16/h2-14,22H,15H2,1H3
InChIKeyZOOYLCNAQWMPMK-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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Related Compounds

3-(Benzenesulfonyl)-3-(4-methoxyphenyl)-1-phenyl-1-propanone
CID 3135155
1-(4-Methoxyphenyl)-2-((3-methoxyphenyl)thio) ethanone
CID 10108176
(E)-2-(4-fluorophenyl)sulfanyl-1,3-bis(4-methoxyphenyl)prop-2-en-1-one
CID 24957424
(E)-2-(4-bromophenyl)sulfanyl-1-(4-chlorophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 24958182
(E)-1-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-3-(2-phenylmethoxyphenyl)prop-2-en-1-one
CID 24959653
(E)-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(2-methoxyphenyl)prop-2-en-1-one
CID 24960014
(E)-1-(4-chlorophenyl)-2-(4-fluorophenyl)sulfanyl-3-(2-phenylmethoxyphenyl)prop-2-en-1-one
CID 24961834
(E)-1-(4-chlorophenyl)-2-(4-methoxyphenyl)sulfanyl-3-(2-phenylmethoxyphenyl)prop-2-en-1-one
CID 24961836
(E)-1-(4-chlorophenyl)-3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one
CID 24962195
(E)-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 52942041
(E)-1-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
CID 52944398
(E)-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
CID 52945267

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfanyl-3-(4-methoxyphenyl)-1-phenylpropan-1-one?
The IUPAC name of 3-(4-chlorophenyl)sulfanyl-3-(4-methoxyphenyl)-1-phenylpropan-1-one (CID 56665188) is 3-(4-chlorophenyl)sulfanyl-3-(4-methoxyphenyl)-1-phenylpropan-1-one.
What is the SMILES notation for 3-(4-chlorophenyl)sulfanyl-3-(4-methoxyphenyl)-1-phenylpropan-1-one?
The canonical SMILES for 3-(4-chlorophenyl)sulfanyl-3-(4-methoxyphenyl)-1-phenylpropan-1-one is COc1ccc(C(CC(=O)c2ccccc2)Sc2ccc(Cl)cc2)cc1.
What is the InChIKey of 3-(4-chlorophenyl)sulfanyl-3-(4-methoxyphenyl)-1-phenylpropan-1-one?
The InChIKey is ZOOYLCNAQWMPMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClO2S/c1-25-19-11-7-17(8-12-19)22(26-20-13-9-18(23)10-14-20)15-21(24)16-5-3-2-4-6-16/h2-14,22H,15H2,1H3.
What are the key properties of 3-(4-chlorophenyl)sulfanyl-3-(4-methoxyphenyl)-1-phenylpropan-1-one?
3-(4-chlorophenyl)sulfanyl-3-(4-methoxyphenyl)-1-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-3-(4-methoxyphenyl)-1-phenylpropan-1-one is sourced from PubChem (CID 56665188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).