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

C18H13Cl3O2S — CID 91668260

IUPAC2-(2-chlorophenyl)sulfanyl-5-(2,6-dichlorophenyl)-3-hydroxycyclohex-2-en-1-one
SMILESO=C1CC(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
InChIKeyWOBNNXBIQRYYDO-UHFFFAOYSA-N
MW399.73 g/mol
LogP6.66
Rot. Bonds3

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

2-(2-chlorophenyl)sulfanyl-5-(2,6-dichlorophenyl)-3-hydroxycyclohex-2-en-1-one (PubChem CID 91668260) has the molecular formula C18H13Cl3O2S and a molecular weight of 399.73 g/mol. Its IUPAC name is 2-(2-chlorophenyl)sulfanyl-5-(2,6-dichlorophenyl)-3-hydroxycyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(2-chlorophenyl)sulfanyl-5-(2,6-dichlorophenyl)-3-hydroxycyclohex-2-en-1-one
PubChem CID91668260
Molecular FormulaC18H13Cl3O2S
Molecular Weight399.73 g/mol
Exact Mass397.97
IUPAC Name2-(2-chlorophenyl)sulfanyl-5-(2,6-dichlorophenyl)-3-hydroxycyclohex-2-en-1-one
SMILESO=C1CC(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
InChIKeyWOBNNXBIQRYYDO-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)sulfanyl-5-(2,6-dichlorophenyl)-3-hydroxycyclohex-2-en-1-one?
The IUPAC name of 2-(2-chlorophenyl)sulfanyl-5-(2,6-dichlorophenyl)-3-hydroxycyclohex-2-en-1-one (CID 91668260) is 2-(2-chlorophenyl)sulfanyl-5-(2,6-dichlorophenyl)-3-hydroxycyclohex-2-en-1-one.
What is the SMILES notation for 2-(2-chlorophenyl)sulfanyl-5-(2,6-dichlorophenyl)-3-hydroxycyclohex-2-en-1-one?
The canonical SMILES for 2-(2-chlorophenyl)sulfanyl-5-(2,6-dichlorophenyl)-3-hydroxycyclohex-2-en-1-one is O=C1CC(c2c(Cl)cccc2Cl)CC(O)=C1Sc1ccccc1Cl.
What is the InChIKey of 2-(2-chlorophenyl)sulfanyl-5-(2,6-dichlorophenyl)-3-hydroxycyclohex-2-en-1-one?
The InChIKey is WOBNNXBIQRYYDO-UHFFFAOYSA-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.
What are the key properties of 2-(2-chlorophenyl)sulfanyl-5-(2,6-dichlorophenyl)-3-hydroxycyclohex-2-en-1-one?
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 2-(2-chlorophenyl)sulfanyl-5-(2,6-dichlorophenyl)-3-hydroxycyclohex-2-en-1-one is sourced from PubChem (CID 91668260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).