2-(4-chlorophenyl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one

C18H15ClO2S — CID 78425440

IUPAC2-(4-chlorophenyl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one
SMILESO=C1CC(c2ccccc2)CC(O)=C1Sc1ccc(Cl)cc1
InChIInChI=1S/C18H15ClO2S/c19-14-6-8-15(9-7-14)22-18-16(20)10-13(11-17(18)21)12-4-2-1-3-5-12/h1-9,13,20H,10-11H2
InChIKeyHSZBGPPGSKOLAC-UHFFFAOYSA-N
MW330.84 g/mol
LogP5.35
Rot. Bonds3

About 2-(4-chlorophenyl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one

2-(4-chlorophenyl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one (PubChem CID 78425440) has the molecular formula C18H15ClO2S and a molecular weight of 330.84 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one
PubChem CID78425440
Molecular FormulaC18H15ClO2S
Molecular Weight330.84 g/mol
Exact Mass330.05
IUPAC Name2-(4-chlorophenyl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one
SMILESO=C1CC(c2ccccc2)CC(O)=C1Sc1ccc(Cl)cc1
InChIInChI=1S/C18H15ClO2S/c19-14-6-8-15(9-7-14)22-18-16(20)10-13(11-17(18)21)12-4-2-1-3-5-12/h1-9,13,20H,10-11H2
InChIKeyHSZBGPPGSKOLAC-UHFFFAOYSA-N
XLogP5.35
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.84
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2',6'-dichloro-4-((2-chlorophenyl)thio)-5-hydroxy-1,6-dihydro-[1,1'-biphenyl]-3(2H)-one
CID 91668260
4-((2-chlorophenyl)thio)-5-hydroxy-1,6-dihydro-[1,1'-biphenyl]-3(2H)-one
CID 118708873
2-(2-Chlorophenyl)sulfanyl-5-[2-chloro-6-(trifluoromethyl)phenyl]-3-hydroxycyclohex-2-en-1-one
CID 118708929
2-(2-Chlorophenyl)sulfanyl-5-(2,6-dibromophenyl)-3-hydroxycyclohex-2-en-1-one
CID 118708931
2-[4-(2,6-Dichlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylbenzonitrile
CID 118708938
2-(2-Chlorophenyl)sulfanyl-5-(2,6-dichloro-3-phenylphenyl)-3-hydroxycyclohex-2-en-1-one
CID 122178667
2-(2-Chlorophenyl)sulfanyl-5-[2,6-dichloro-3-(2-chlorophenyl)phenyl]-3-hydroxycyclohex-2-en-1-one
CID 122178668
2-((4-Chlorophenyl)sulfanyl)-4-(4-cyclohexylphenyl)-4-oxobutanoic acid
CID 3969372
5-(2-Chlorophenyl)-2-(2-chlorophenyl)sulfanyl-3-hydroxycyclohex-2-en-1-one
CID 118708923
5-(3-Chlorophenyl)-2-(2-chlorophenyl)sulfanyl-3-hydroxycyclohex-2-en-1-one
CID 118708924
5-(2-Chloro-6-fluorophenyl)-2-(2-chlorophenyl)sulfanyl-3-hydroxycyclohex-2-en-1-one
CID 118708927
2-(2-Chlorophenyl)sulfanyl-5-(2,6-difluorophenyl)-3-hydroxycyclohex-2-en-1-one
CID 118708930

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one (CID 78425440) is 2-(4-chlorophenyl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one is O=C1CC(c2ccccc2)CC(O)=C1Sc1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one?
The InChIKey is HSZBGPPGSKOLAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClO2S/c19-14-6-8-15(9-7-14)22-18-16(20)10-13(11-17(18)21)12-4-2-1-3-5-12/h1-9,13,20H,10-11H2.
What are the key properties of 2-(4-chlorophenyl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one?
2-(4-chlorophenyl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one has a molecular weight of 330.84 g/mol, XLogP of 5.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one is sourced from PubChem (CID 78425440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).