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

C20H19ClO2S — CID 118708932

IUPAC2-(2-chlorophenyl)sulfanyl-5-(2,6-dimethylphenyl)-3-hydroxycyclohex-2-en-1-one
SMILESCc1cccc(C)c1C1CC(=O)C(Sc2ccccc2Cl)=C(O)C1
InChIInChI=1S/C20H19ClO2S/c1-12-6-5-7-13(2)19(12)14-10-16(22)20(17(23)11-14)24-18-9-4-3-8-15(18)21/h3-9,14,22H,10-11H2,1-2H3
InChIKeyXHKMRBZSSOBFGK-UHFFFAOYSA-N
MW358.89 g/mol
LogP5.97
Rot. Bonds3

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

2-(2-chlorophenyl)sulfanyl-5-(2,6-dimethylphenyl)-3-hydroxycyclohex-2-en-1-one (PubChem CID 118708932) has the molecular formula C20H19ClO2S and a molecular weight of 358.89 g/mol. Its IUPAC name is 2-(2-chlorophenyl)sulfanyl-5-(2,6-dimethylphenyl)-3-hydroxycyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(2-chlorophenyl)sulfanyl-5-(2,6-dimethylphenyl)-3-hydroxycyclohex-2-en-1-one
PubChem CID118708932
Molecular FormulaC20H19ClO2S
Molecular Weight358.89 g/mol
Exact Mass358.08
IUPAC Name2-(2-chlorophenyl)sulfanyl-5-(2,6-dimethylphenyl)-3-hydroxycyclohex-2-en-1-one
SMILESCc1cccc(C)c1C1CC(=O)C(Sc2ccccc2Cl)=C(O)C1
InChIInChI=1S/C20H19ClO2S/c1-12-6-5-7-13(2)19(12)14-10-16(22)20(17(23)11-14)24-18-9-4-3-8-15(18)21/h3-9,14,22H,10-11H2,1-2H3
InChIKeyXHKMRBZSSOBFGK-UHFFFAOYSA-N
XLogP5.97
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.89
LogP ≤ 55.97
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-dimethylphenyl)-3-hydroxycyclohex-2-en-1-one?
The IUPAC name of 2-(2-chlorophenyl)sulfanyl-5-(2,6-dimethylphenyl)-3-hydroxycyclohex-2-en-1-one (CID 118708932) is 2-(2-chlorophenyl)sulfanyl-5-(2,6-dimethylphenyl)-3-hydroxycyclohex-2-en-1-one.
What is the SMILES notation for 2-(2-chlorophenyl)sulfanyl-5-(2,6-dimethylphenyl)-3-hydroxycyclohex-2-en-1-one?
The canonical SMILES for 2-(2-chlorophenyl)sulfanyl-5-(2,6-dimethylphenyl)-3-hydroxycyclohex-2-en-1-one is Cc1cccc(C)c1C1CC(=O)C(Sc2ccccc2Cl)=C(O)C1.
What is the InChIKey of 2-(2-chlorophenyl)sulfanyl-5-(2,6-dimethylphenyl)-3-hydroxycyclohex-2-en-1-one?
The InChIKey is XHKMRBZSSOBFGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClO2S/c1-12-6-5-7-13(2)19(12)14-10-16(22)20(17(23)11-14)24-18-9-4-3-8-15(18)21/h3-9,14,22H,10-11H2,1-2H3.
What are the key properties of 2-(2-chlorophenyl)sulfanyl-5-(2,6-dimethylphenyl)-3-hydroxycyclohex-2-en-1-one?
2-(2-chlorophenyl)sulfanyl-5-(2,6-dimethylphenyl)-3-hydroxycyclohex-2-en-1-one has a molecular weight of 358.89 g/mol, XLogP of 5.97, 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-dimethylphenyl)-3-hydroxycyclohex-2-en-1-one is sourced from PubChem (CID 118708932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).