2-(2-chlorophenyl)sulfanyl-5-[2-chloro-6-(trifluoromethyl)phenyl]-3-hydroxycyclohex-2-en-1-one

C19H13Cl2F3O2S — CID 118708929

IUPAC2-(2-chlorophenyl)sulfanyl-5-[2-chloro-6-(trifluoromethyl)phenyl]-3-hydroxycyclohex-2-en-1-one
SMILESO=C1CC(c2c(Cl)cccc2C(F)(F)F)CC(O)=C1Sc1ccccc1Cl
InChIInChI=1S/C19H13Cl2F3O2S/c20-12-5-1-2-7-16(12)27-18-14(25)8-10(9-15(18)26)17-11(19(22,23)24)4-3-6-13(17)21/h1-7,10,25H,8-9H2
InChIKeyZRTNLOXFIFZGMK-UHFFFAOYSA-N
MW433.28 g/mol
LogP7.02
Rot. Bonds3

About 2-(2-chlorophenyl)sulfanyl-5-[2-chloro-6-(trifluoromethyl)phenyl]-3-hydroxycyclohex-2-en-1-one

2-(2-chlorophenyl)sulfanyl-5-[2-chloro-6-(trifluoromethyl)phenyl]-3-hydroxycyclohex-2-en-1-one (PubChem CID 118708929) has the molecular formula C19H13Cl2F3O2S and a molecular weight of 433.28 g/mol. Its IUPAC name is 2-(2-chlorophenyl)sulfanyl-5-[2-chloro-6-(trifluoromethyl)phenyl]-3-hydroxycyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(2-chlorophenyl)sulfanyl-5-[2-chloro-6-(trifluoromethyl)phenyl]-3-hydroxycyclohex-2-en-1-one
PubChem CID118708929
Molecular FormulaC19H13Cl2F3O2S
Molecular Weight433.28 g/mol
Exact Mass432.00
IUPAC Name2-(2-chlorophenyl)sulfanyl-5-[2-chloro-6-(trifluoromethyl)phenyl]-3-hydroxycyclohex-2-en-1-one
SMILESO=C1CC(c2c(Cl)cccc2C(F)(F)F)CC(O)=C1Sc1ccccc1Cl
InChIInChI=1S/C19H13Cl2F3O2S/c20-12-5-1-2-7-16(12)27-18-14(25)8-10(9-15(18)26)17-11(19(22,23)24)4-3-6-13(17)21/h1-7,10,25H,8-9H2
InChIKeyZRTNLOXFIFZGMK-UHFFFAOYSA-N
XLogP7.02
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.28
LogP ≤ 57.02
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-[4-[2-Chloro-6-(trifluoromethyl)phenyl]-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylbenzonitrile
CID 118708940
2-(2-Chlorophenyl)sulfanyl-5-(2,6-dichloro-3-phenylphenyl)-3-hydroxycyclohex-2-en-1-one
CID 122178667
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
2-(2-Chlorophenyl)sulfanyl-5-(2,6-dimethylphenyl)-3-hydroxycyclohex-2-en-1-one
CID 118708932
5-[2,6-Bis(trifluoromethyl)phenyl]-2-(2-chlorophenyl)sulfanyl-3-hydroxycyclohex-2-en-1-one
CID 118708934
2-(4-Chlorophenyl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 78425440
2-(3-Chlorophenyl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 118708887

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)sulfanyl-5-[2-chloro-6-(trifluoromethyl)phenyl]-3-hydroxycyclohex-2-en-1-one?
The IUPAC name of 2-(2-chlorophenyl)sulfanyl-5-[2-chloro-6-(trifluoromethyl)phenyl]-3-hydroxycyclohex-2-en-1-one (CID 118708929) is 2-(2-chlorophenyl)sulfanyl-5-[2-chloro-6-(trifluoromethyl)phenyl]-3-hydroxycyclohex-2-en-1-one.
What is the SMILES notation for 2-(2-chlorophenyl)sulfanyl-5-[2-chloro-6-(trifluoromethyl)phenyl]-3-hydroxycyclohex-2-en-1-one?
The canonical SMILES for 2-(2-chlorophenyl)sulfanyl-5-[2-chloro-6-(trifluoromethyl)phenyl]-3-hydroxycyclohex-2-en-1-one is O=C1CC(c2c(Cl)cccc2C(F)(F)F)CC(O)=C1Sc1ccccc1Cl.
What is the InChIKey of 2-(2-chlorophenyl)sulfanyl-5-[2-chloro-6-(trifluoromethyl)phenyl]-3-hydroxycyclohex-2-en-1-one?
The InChIKey is ZRTNLOXFIFZGMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl2F3O2S/c20-12-5-1-2-7-16(12)27-18-14(25)8-10(9-15(18)26)17-11(19(22,23)24)4-3-6-13(17)21/h1-7,10,25H,8-9H2.
What are the key properties of 2-(2-chlorophenyl)sulfanyl-5-[2-chloro-6-(trifluoromethyl)phenyl]-3-hydroxycyclohex-2-en-1-one?
2-(2-chlorophenyl)sulfanyl-5-[2-chloro-6-(trifluoromethyl)phenyl]-3-hydroxycyclohex-2-en-1-one has a molecular weight of 433.28 g/mol, XLogP of 7.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)sulfanyl-5-[2-chloro-6-(trifluoromethyl)phenyl]-3-hydroxycyclohex-2-en-1-one is sourced from PubChem (CID 118708929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).