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

C24H17Cl3O2S — CID 122178667

IUPAC2-(2-chlorophenyl)sulfanyl-5-(2,6-dichloro-3-phenylphenyl)-3-hydroxycyclohex-2-en-1-one
SMILESO=C1CC(c2c(Cl)ccc(-c3ccccc3)c2Cl)CC(O)=C1Sc1ccccc1Cl
InChIInChI=1S/C24H17Cl3O2S/c25-17-8-4-5-9-21(17)30-24-19(28)12-15(13-20(24)29)22-18(26)11-10-16(23(22)27)14-6-2-1-3-7-14/h1-11,15,28H,12-13H2
InChIKeyUYUVKPZATFLTAW-UHFFFAOYSA-N
MW475.82 g/mol
LogP8.32
Rot. Bonds4

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

2-(2-chlorophenyl)sulfanyl-5-(2,6-dichloro-3-phenylphenyl)-3-hydroxycyclohex-2-en-1-one (PubChem CID 122178667) has the molecular formula C24H17Cl3O2S and a molecular weight of 475.82 g/mol. Its IUPAC name is 2-(2-chlorophenyl)sulfanyl-5-(2,6-dichloro-3-phenylphenyl)-3-hydroxycyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(2-chlorophenyl)sulfanyl-5-(2,6-dichloro-3-phenylphenyl)-3-hydroxycyclohex-2-en-1-one
PubChem CID122178667
Molecular FormulaC24H17Cl3O2S
Molecular Weight475.82 g/mol
Exact Mass474.00
IUPAC Name2-(2-chlorophenyl)sulfanyl-5-(2,6-dichloro-3-phenylphenyl)-3-hydroxycyclohex-2-en-1-one
SMILESO=C1CC(c2c(Cl)ccc(-c3ccccc3)c2Cl)CC(O)=C1Sc1ccccc1Cl
InChIInChI=1S/C24H17Cl3O2S/c25-17-8-4-5-9-21(17)30-24-19(28)12-15(13-20(24)29)22-18(26)11-10-16(23(22)27)14-6-2-1-3-7-14/h1-11,15,28H,12-13H2
InChIKeyUYUVKPZATFLTAW-UHFFFAOYSA-N
XLogP8.32
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.82
LogP ≤ 58.32
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-dichloro-3-phenylphenyl)-3-hydroxycyclohex-2-en-1-one?
The IUPAC name of 2-(2-chlorophenyl)sulfanyl-5-(2,6-dichloro-3-phenylphenyl)-3-hydroxycyclohex-2-en-1-one (CID 122178667) is 2-(2-chlorophenyl)sulfanyl-5-(2,6-dichloro-3-phenylphenyl)-3-hydroxycyclohex-2-en-1-one.
What is the SMILES notation for 2-(2-chlorophenyl)sulfanyl-5-(2,6-dichloro-3-phenylphenyl)-3-hydroxycyclohex-2-en-1-one?
The canonical SMILES for 2-(2-chlorophenyl)sulfanyl-5-(2,6-dichloro-3-phenylphenyl)-3-hydroxycyclohex-2-en-1-one is O=C1CC(c2c(Cl)ccc(-c3ccccc3)c2Cl)CC(O)=C1Sc1ccccc1Cl.
What is the InChIKey of 2-(2-chlorophenyl)sulfanyl-5-(2,6-dichloro-3-phenylphenyl)-3-hydroxycyclohex-2-en-1-one?
The InChIKey is UYUVKPZATFLTAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Cl3O2S/c25-17-8-4-5-9-21(17)30-24-19(28)12-15(13-20(24)29)22-18(26)11-10-16(23(22)27)14-6-2-1-3-7-14/h1-11,15,28H,12-13H2.
What are the key properties of 2-(2-chlorophenyl)sulfanyl-5-(2,6-dichloro-3-phenylphenyl)-3-hydroxycyclohex-2-en-1-one?
2-(2-chlorophenyl)sulfanyl-5-(2,6-dichloro-3-phenylphenyl)-3-hydroxycyclohex-2-en-1-one has a molecular weight of 475.82 g/mol, XLogP of 8.32, 4 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-dichloro-3-phenylphenyl)-3-hydroxycyclohex-2-en-1-one is sourced from PubChem (CID 122178667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).