5-(3-chlorophenyl)-2-(2-chlorophenyl)sulfanyl-3-hydroxycyclohex-2-en-1-one

C18H14Cl2O2S — CID 118708924

IUPAC5-(3-chlorophenyl)-2-(2-chlorophenyl)sulfanyl-3-hydroxycyclohex-2-en-1-one
SMILESO=C1CC(c2cccc(Cl)c2)CC(O)=C1Sc1ccccc1Cl
InChIInChI=1S/C18H14Cl2O2S/c19-13-5-3-4-11(8-13)12-9-15(21)18(16(22)10-12)23-17-7-2-1-6-14(17)20/h1-8,12,21H,9-10H2
InChIKeyUSTRLPGVEOTAJW-UHFFFAOYSA-N
MW365.28 g/mol
LogP6.00
Rot. Bonds3

About 5-(3-chlorophenyl)-2-(2-chlorophenyl)sulfanyl-3-hydroxycyclohex-2-en-1-one

5-(3-chlorophenyl)-2-(2-chlorophenyl)sulfanyl-3-hydroxycyclohex-2-en-1-one (PubChem CID 118708924) has the molecular formula C18H14Cl2O2S and a molecular weight of 365.28 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-2-(2-chlorophenyl)sulfanyl-3-hydroxycyclohex-2-en-1-one.

Molecular Properties

Compound Name5-(3-chlorophenyl)-2-(2-chlorophenyl)sulfanyl-3-hydroxycyclohex-2-en-1-one
PubChem CID118708924
Molecular FormulaC18H14Cl2O2S
Molecular Weight365.28 g/mol
Exact Mass364.01
IUPAC Name5-(3-chlorophenyl)-2-(2-chlorophenyl)sulfanyl-3-hydroxycyclohex-2-en-1-one
SMILESO=C1CC(c2cccc(Cl)c2)CC(O)=C1Sc1ccccc1Cl
InChIInChI=1S/C18H14Cl2O2S/c19-13-5-3-4-11(8-13)12-9-15(21)18(16(22)10-12)23-17-7-2-1-6-14(17)20/h1-8,12,21H,9-10H2
InChIKeyUSTRLPGVEOTAJW-UHFFFAOYSA-N
XLogP6.00
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.28
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,5-dichlorophenyl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 118708915
(5S)-2-(2-chlorophenyl)sulfanyl-5-(2,6-dichlorophenyl)-3-hydroxycyclohex-2-en-1-one
CID 75815443
2-(2-chloro-4-fluorophenyl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 118708918
2-(2-bromophenyl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 118708874
3-hydroxy-2-(2-methylsulfonylphenyl)sulfanyl-5-phenylcyclohex-2-en-1-one
CID 118708885
2-(2-chlorophenyl)sulfanyl-5-(2,6-dichloro-3-pyrimidin-5-ylphenyl)-3-hydroxycyclohex-2-en-1-one
CID 122178671
5-(3-chlorophenyl)-2-(cyclopentyliminomethyl)-3-hydroxycyclohex-2-en-1-one
CID 135403551
5-(3-chlorophenyl)-3-hydroxy-2-(2-iodoethyliminomethyl)cyclohex-2-en-1-one
CID 163672909
[(1S)-1-phenylethyl] 2-[4-chloro-3-[(4S)-4-(2,6-dichlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylphenyl]acetate
CID 126843267
[(1R)-1-phenylethyl] 2-[4-chloro-3-[4-(2,6-dichlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylphenyl]acetate
CID 91664338
5-(2-chlorophenyl)sulfanyl-4-hydroxy-2-(oxan-4-yl)-2,3-dihydropyran-6-one
CID 118723152
2-[(3-chlorophenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 135481286

Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-2-(2-chlorophenyl)sulfanyl-3-hydroxycyclohex-2-en-1-one?
The IUPAC name of 5-(3-chlorophenyl)-2-(2-chlorophenyl)sulfanyl-3-hydroxycyclohex-2-en-1-one (CID 118708924) is 5-(3-chlorophenyl)-2-(2-chlorophenyl)sulfanyl-3-hydroxycyclohex-2-en-1-one.
What is the SMILES notation for 5-(3-chlorophenyl)-2-(2-chlorophenyl)sulfanyl-3-hydroxycyclohex-2-en-1-one?
The canonical SMILES for 5-(3-chlorophenyl)-2-(2-chlorophenyl)sulfanyl-3-hydroxycyclohex-2-en-1-one is O=C1CC(c2cccc(Cl)c2)CC(O)=C1Sc1ccccc1Cl.
What is the InChIKey of 5-(3-chlorophenyl)-2-(2-chlorophenyl)sulfanyl-3-hydroxycyclohex-2-en-1-one?
The InChIKey is USTRLPGVEOTAJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2O2S/c19-13-5-3-4-11(8-13)12-9-15(21)18(16(22)10-12)23-17-7-2-1-6-14(17)20/h1-8,12,21H,9-10H2.
What are the key properties of 5-(3-chlorophenyl)-2-(2-chlorophenyl)sulfanyl-3-hydroxycyclohex-2-en-1-one?
5-(3-chlorophenyl)-2-(2-chlorophenyl)sulfanyl-3-hydroxycyclohex-2-en-1-one has a molecular weight of 365.28 g/mol, XLogP of 6.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-2-(2-chlorophenyl)sulfanyl-3-hydroxycyclohex-2-en-1-one is sourced from PubChem (CID 118708924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).