(5S)-2-(2-chlorophenyl)sulfanyl-5-(2,6-dichlorophenyl)-3-hydroxycyclohex-2-en-1-one

C18H13Cl3O2S — CID 75815443

IUPAC(5S)-2-(2-chlorophenyl)sulfanyl-5-(2,6-dichlorophenyl)-3-hydroxycyclohex-2-en-1-one
SMILESO=C1C[C@@H](c2c(Cl)cccc2Cl)CC(O)=C1Sc1ccccc1Cl
InChIInChI=1S/C18H13Cl3O2S/c19-11-4-1-2-7-16(11)24-18-14(22)8-10(9-15(18)23)17-12(20)5-3-6-13(17)21/h1-7,10,22H,8-9H2/t10-/m0/s1
InChIKeyWOBNNXBIQRYYDO-JTQLQIEISA-N
MW399.73 g/mol
LogP6.66
Rot. Bonds3

About (5S)-2-(2-chlorophenyl)sulfanyl-5-(2,6-dichlorophenyl)-3-hydroxycyclohex-2-en-1-one

(5S)-2-(2-chlorophenyl)sulfanyl-5-(2,6-dichlorophenyl)-3-hydroxycyclohex-2-en-1-one (PubChem CID 75815443) has the molecular formula C18H13Cl3O2S and a molecular weight of 399.73 g/mol. Its IUPAC name is (5S)-2-(2-chlorophenyl)sulfanyl-5-(2,6-dichlorophenyl)-3-hydroxycyclohex-2-en-1-one.

Molecular Properties

Compound Name(5S)-2-(2-chlorophenyl)sulfanyl-5-(2,6-dichlorophenyl)-3-hydroxycyclohex-2-en-1-one
PubChem CID75815443
Molecular FormulaC18H13Cl3O2S
Molecular Weight399.73 g/mol
Exact Mass397.97
IUPAC Name(5S)-2-(2-chlorophenyl)sulfanyl-5-(2,6-dichlorophenyl)-3-hydroxycyclohex-2-en-1-one
SMILESO=C1C[C@@H](c2c(Cl)cccc2Cl)CC(O)=C1Sc1ccccc1Cl
InChIInChI=1S/C18H13Cl3O2S/c19-11-4-1-2-7-16(11)24-18-14(22)8-10(9-15(18)23)17-12(20)5-3-6-13(17)21/h1-7,10,22H,8-9H2/t10-/m0/s1
InChIKeyWOBNNXBIQRYYDO-JTQLQIEISA-N
XLogP6.66
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.73
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(3-chlorophenyl)-2-(2-chlorophenyl)sulfanyl-3-hydroxycyclohex-2-en-1-one
CID 118708924
2-(2-chlorophenyl)sulfanyl-5-(2,6-dichloro-3-pyrimidin-5-ylphenyl)-3-hydroxycyclohex-2-en-1-one
CID 122178671
2-[4-[2-chloro-6-(trifluoromethyl)phenyl]-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylbenzonitrile
CID 118708940
[(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
2-(2,5-dichlorophenyl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 118708915
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
2-(tert-butyliminomethyl)-5-(2,6-dichlorophenyl)-3-hydroxycyclohex-2-en-1-one
CID 146438166
3-hydroxy-2-(2-methylsulfonylphenyl)sulfanyl-5-phenylcyclohex-2-en-1-one
CID 118708885
5-(2-chlorophenyl)sulfanyl-4-hydroxy-2-(oxan-4-yl)-2,3-dihydropyran-6-one
CID 118723152
5-(2-chlorophenyl)sulfanyl-4-hydroxy-2-pyrimidin-5-yl-2,3-dihydropyran-6-one
CID 118723154

Frequently Asked Questions

What is the IUPAC name of (5S)-2-(2-chlorophenyl)sulfanyl-5-(2,6-dichlorophenyl)-3-hydroxycyclohex-2-en-1-one?
The IUPAC name of (5S)-2-(2-chlorophenyl)sulfanyl-5-(2,6-dichlorophenyl)-3-hydroxycyclohex-2-en-1-one (CID 75815443) is (5S)-2-(2-chlorophenyl)sulfanyl-5-(2,6-dichlorophenyl)-3-hydroxycyclohex-2-en-1-one.
What is the SMILES notation for (5S)-2-(2-chlorophenyl)sulfanyl-5-(2,6-dichlorophenyl)-3-hydroxycyclohex-2-en-1-one?
The canonical SMILES for (5S)-2-(2-chlorophenyl)sulfanyl-5-(2,6-dichlorophenyl)-3-hydroxycyclohex-2-en-1-one is O=C1C[C@@H](c2c(Cl)cccc2Cl)CC(O)=C1Sc1ccccc1Cl.
What is the InChIKey of (5S)-2-(2-chlorophenyl)sulfanyl-5-(2,6-dichlorophenyl)-3-hydroxycyclohex-2-en-1-one?
The InChIKey is WOBNNXBIQRYYDO-JTQLQIEISA-N. The full InChI is InChI=1S/C18H13Cl3O2S/c19-11-4-1-2-7-16(11)24-18-14(22)8-10(9-15(18)23)17-12(20)5-3-6-13(17)21/h1-7,10,22H,8-9H2/t10-/m0/s1.
What are the key properties of (5S)-2-(2-chlorophenyl)sulfanyl-5-(2,6-dichlorophenyl)-3-hydroxycyclohex-2-en-1-one?
(5S)-2-(2-chlorophenyl)sulfanyl-5-(2,6-dichlorophenyl)-3-hydroxycyclohex-2-en-1-one has a molecular weight of 399.73 g/mol, XLogP of 6.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-(2-chlorophenyl)sulfanyl-5-(2,6-dichlorophenyl)-3-hydroxycyclohex-2-en-1-one is sourced from PubChem (CID 75815443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).