2-(2-chloro-5-hydroxyphenyl)sulfanyl-5-(2,6-dichloro-3-propan-2-yloxyphenyl)-3-hydroxycyclohex-2-en-1-one

C21H19Cl3O4S — CID 122178684

IUPAC2-(2-chloro-5-hydroxyphenyl)sulfanyl-5-(2,6-dichloro-3-propan-2-yloxyphenyl)-3-hydroxycyclohex-2-en-1-one
SMILESCC(C)Oc1ccc(Cl)c(C2CC(=O)C(Sc3cc(O)ccc3Cl)=C(O)C2)c1Cl
InChIInChI=1S/C21H19Cl3O4S/c1-10(2)28-17-6-5-14(23)19(20(17)24)11-7-15(26)21(16(27)8-11)29-18-9-12(25)3-4-13(18)22/h3-6,9-11,25-26H,7-8H2,1-2H3
InChIKeyKKKOWTODHYRNJG-UHFFFAOYSA-N
MW473.81 g/mol
LogP7.15
Rot. Bonds5

About 2-(2-chloro-5-hydroxyphenyl)sulfanyl-5-(2,6-dichloro-3-propan-2-yloxyphenyl)-3-hydroxycyclohex-2-en-1-one

2-(2-chloro-5-hydroxyphenyl)sulfanyl-5-(2,6-dichloro-3-propan-2-yloxyphenyl)-3-hydroxycyclohex-2-en-1-one (PubChem CID 122178684) has the molecular formula C21H19Cl3O4S and a molecular weight of 473.81 g/mol. Its IUPAC name is 2-(2-chloro-5-hydroxyphenyl)sulfanyl-5-(2,6-dichloro-3-propan-2-yloxyphenyl)-3-hydroxycyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(2-chloro-5-hydroxyphenyl)sulfanyl-5-(2,6-dichloro-3-propan-2-yloxyphenyl)-3-hydroxycyclohex-2-en-1-one
PubChem CID122178684
Molecular FormulaC21H19Cl3O4S
Molecular Weight473.81 g/mol
Exact Mass472.01
IUPAC Name2-(2-chloro-5-hydroxyphenyl)sulfanyl-5-(2,6-dichloro-3-propan-2-yloxyphenyl)-3-hydroxycyclohex-2-en-1-one
SMILESCC(C)Oc1ccc(Cl)c(C2CC(=O)C(Sc3cc(O)ccc3Cl)=C(O)C2)c1Cl
InChIInChI=1S/C21H19Cl3O4S/c1-10(2)28-17-6-5-14(23)19(20(17)24)11-7-15(26)21(16(27)8-11)29-18-9-12(25)3-4-13(18)22/h3-6,9-11,25-26H,7-8H2,1-2H3
InChIKeyKKKOWTODHYRNJG-UHFFFAOYSA-N
XLogP7.15
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.81
LogP ≤ 57.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-5-hydroxyphenyl)sulfanyl-5-(2,6-dichloro-3-propan-2-yloxyphenyl)-3-hydroxycyclohex-2-en-1-one?
The IUPAC name of 2-(2-chloro-5-hydroxyphenyl)sulfanyl-5-(2,6-dichloro-3-propan-2-yloxyphenyl)-3-hydroxycyclohex-2-en-1-one (CID 122178684) is 2-(2-chloro-5-hydroxyphenyl)sulfanyl-5-(2,6-dichloro-3-propan-2-yloxyphenyl)-3-hydroxycyclohex-2-en-1-one.
What is the SMILES notation for 2-(2-chloro-5-hydroxyphenyl)sulfanyl-5-(2,6-dichloro-3-propan-2-yloxyphenyl)-3-hydroxycyclohex-2-en-1-one?
The canonical SMILES for 2-(2-chloro-5-hydroxyphenyl)sulfanyl-5-(2,6-dichloro-3-propan-2-yloxyphenyl)-3-hydroxycyclohex-2-en-1-one is CC(C)Oc1ccc(Cl)c(C2CC(=O)C(Sc3cc(O)ccc3Cl)=C(O)C2)c1Cl.
What is the InChIKey of 2-(2-chloro-5-hydroxyphenyl)sulfanyl-5-(2,6-dichloro-3-propan-2-yloxyphenyl)-3-hydroxycyclohex-2-en-1-one?
The InChIKey is KKKOWTODHYRNJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl3O4S/c1-10(2)28-17-6-5-14(23)19(20(17)24)11-7-15(26)21(16(27)8-11)29-18-9-12(25)3-4-13(18)22/h3-6,9-11,25-26H,7-8H2,1-2H3.
What are the key properties of 2-(2-chloro-5-hydroxyphenyl)sulfanyl-5-(2,6-dichloro-3-propan-2-yloxyphenyl)-3-hydroxycyclohex-2-en-1-one?
2-(2-chloro-5-hydroxyphenyl)sulfanyl-5-(2,6-dichloro-3-propan-2-yloxyphenyl)-3-hydroxycyclohex-2-en-1-one has a molecular weight of 473.81 g/mol, XLogP of 7.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-5-hydroxyphenyl)sulfanyl-5-(2,6-dichloro-3-propan-2-yloxyphenyl)-3-hydroxycyclohex-2-en-1-one is sourced from PubChem (CID 122178684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).