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

C21H19Cl3O3S — CID 122178666

IUPAC2-(2-chlorophenyl)sulfanyl-5-(2,6-dichloro-3-propan-2-yloxyphenyl)-3-hydroxycyclohex-2-en-1-one
SMILESCC(C)Oc1ccc(Cl)c(C2CC(=O)C(Sc3ccccc3Cl)=C(O)C2)c1Cl
InChIInChI=1S/C21H19Cl3O3S/c1-11(2)27-17-8-7-14(23)19(20(17)24)12-9-15(25)21(16(26)10-12)28-18-6-4-3-5-13(18)22/h3-8,11-12,25H,9-10H2,1-2H3
InChIKeyWFMYWBXRYDWOCB-UHFFFAOYSA-N
MW457.81 g/mol
LogP7.44
Rot. Bonds5

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

2-(2-chlorophenyl)sulfanyl-5-(2,6-dichloro-3-propan-2-yloxyphenyl)-3-hydroxycyclohex-2-en-1-one (PubChem CID 122178666) has the molecular formula C21H19Cl3O3S and a molecular weight of 457.81 g/mol. Its IUPAC name is 2-(2-chlorophenyl)sulfanyl-5-(2,6-dichloro-3-propan-2-yloxyphenyl)-3-hydroxycyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(2-chlorophenyl)sulfanyl-5-(2,6-dichloro-3-propan-2-yloxyphenyl)-3-hydroxycyclohex-2-en-1-one
PubChem CID122178666
Molecular FormulaC21H19Cl3O3S
Molecular Weight457.81 g/mol
Exact Mass456.01
IUPAC Name2-(2-chlorophenyl)sulfanyl-5-(2,6-dichloro-3-propan-2-yloxyphenyl)-3-hydroxycyclohex-2-en-1-one
SMILESCC(C)Oc1ccc(Cl)c(C2CC(=O)C(Sc3ccccc3Cl)=C(O)C2)c1Cl
InChIInChI=1S/C21H19Cl3O3S/c1-11(2)27-17-8-7-14(23)19(20(17)24)12-9-15(25)21(16(26)10-12)28-18-6-4-3-5-13(18)22/h3-8,11-12,25H,9-10H2,1-2H3
InChIKeyWFMYWBXRYDWOCB-UHFFFAOYSA-N
XLogP7.44
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.81
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-Chloro-5-methoxyphenyl)sulfanyl-5-(2,6-dichlorophenyl)-3-hydroxycyclohex-2-en-1-one
CID 122178673
2-(2-Chloro-5-hydroxyphenyl)sulfanyl-5-(2,6-dichloro-3-propan-2-yloxyphenyl)-3-hydroxycyclohex-2-en-1-one
CID 122178684
2-(2-Chloro-5-methoxyphenyl)sulfanyl-5-(2,6-dichloro-3-propan-2-yloxyphenyl)-3-hydroxycyclohex-2-en-1-one
CID 122178685
2-[4-(2,6-Dichloro-3-propan-2-yloxyphenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanyl-4-hydroxybenzonitrile
CID 122178686
2-[4-(2,6-Dichloro-3-propan-2-yloxyphenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanyl-4-methoxybenzonitrile
CID 122178687
2-(2-Chlorophenyl)sulfanyl-3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one
CID 118708926
2-(2,4-Dichloro-3-propoxybenzoyl)-3-phenylsulfanylcyclohex-2-en-1-one;ethane;prop-1-ene
CID 142271786
2-(2,4-Dichloro-3-propoxybenzoyl)-3-phenylsulfanylcyclohex-2-en-1-one
CID 142271787

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)sulfanyl-5-(2,6-dichloro-3-propan-2-yloxyphenyl)-3-hydroxycyclohex-2-en-1-one?
The IUPAC name of 2-(2-chlorophenyl)sulfanyl-5-(2,6-dichloro-3-propan-2-yloxyphenyl)-3-hydroxycyclohex-2-en-1-one (CID 122178666) is 2-(2-chlorophenyl)sulfanyl-5-(2,6-dichloro-3-propan-2-yloxyphenyl)-3-hydroxycyclohex-2-en-1-one.
What is the SMILES notation for 2-(2-chlorophenyl)sulfanyl-5-(2,6-dichloro-3-propan-2-yloxyphenyl)-3-hydroxycyclohex-2-en-1-one?
The canonical SMILES for 2-(2-chlorophenyl)sulfanyl-5-(2,6-dichloro-3-propan-2-yloxyphenyl)-3-hydroxycyclohex-2-en-1-one is CC(C)Oc1ccc(Cl)c(C2CC(=O)C(Sc3ccccc3Cl)=C(O)C2)c1Cl.
What is the InChIKey of 2-(2-chlorophenyl)sulfanyl-5-(2,6-dichloro-3-propan-2-yloxyphenyl)-3-hydroxycyclohex-2-en-1-one?
The InChIKey is WFMYWBXRYDWOCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl3O3S/c1-11(2)27-17-8-7-14(23)19(20(17)24)12-9-15(25)21(16(26)10-12)28-18-6-4-3-5-13(18)22/h3-8,11-12,25H,9-10H2,1-2H3.
What are the key properties of 2-(2-chlorophenyl)sulfanyl-5-(2,6-dichloro-3-propan-2-yloxyphenyl)-3-hydroxycyclohex-2-en-1-one?
2-(2-chlorophenyl)sulfanyl-5-(2,6-dichloro-3-propan-2-yloxyphenyl)-3-hydroxycyclohex-2-en-1-one has a molecular weight of 457.81 g/mol, XLogP of 7.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)sulfanyl-5-(2,6-dichloro-3-propan-2-yloxyphenyl)-3-hydroxycyclohex-2-en-1-one is sourced from PubChem (CID 122178666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).