2-(2-chlorophenyl)sulfanyl-3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one

C19H17ClO3S — CID 118708926

IUPAC2-(2-chlorophenyl)sulfanyl-3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one
SMILESCOc1ccc(C2CC(=O)C(Sc3ccccc3Cl)=C(O)C2)cc1
InChIInChI=1S/C19H17ClO3S/c1-23-14-8-6-12(7-9-14)13-10-16(21)19(17(22)11-13)24-18-5-3-2-4-15(18)20/h2-9,13,21H,10-11H2,1H3
InChIKeyIGLGIYOYJICTQD-UHFFFAOYSA-N
MW360.86 g/mol
LogP5.36
Rot. Bonds4

About 2-(2-chlorophenyl)sulfanyl-3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one

2-(2-chlorophenyl)sulfanyl-3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one (PubChem CID 118708926) has the molecular formula C19H17ClO3S and a molecular weight of 360.86 g/mol. Its IUPAC name is 2-(2-chlorophenyl)sulfanyl-3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(2-chlorophenyl)sulfanyl-3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one
PubChem CID118708926
Molecular FormulaC19H17ClO3S
Molecular Weight360.86 g/mol
Exact Mass360.06
IUPAC Name2-(2-chlorophenyl)sulfanyl-3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one
SMILESCOc1ccc(C2CC(=O)C(Sc3ccccc3Cl)=C(O)C2)cc1
InChIInChI=1S/C19H17ClO3S/c1-23-14-8-6-12(7-9-14)13-10-16(21)19(17(22)11-13)24-18-5-3-2-4-15(18)20/h2-9,13,21H,10-11H2,1H3
InChIKeyIGLGIYOYJICTQD-UHFFFAOYSA-N
XLogP5.36
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.86
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(E)-1-(4-chlorophenyl)-3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one
CID 24962195
(R)-3-(3-chlorophenyl)-5-(4-methoxyphenyl)cyclohex-2-enone
CID 42628199
2-(2-Chlorophenyl)sulfanyl-5-(2,6-dichloro-3-propan-2-yloxyphenyl)-3-hydroxycyclohex-2-en-1-one
CID 122178666
2-(2-Chloro-5-methoxyphenyl)sulfanyl-5-(2,6-dichlorophenyl)-3-hydroxycyclohex-2-en-1-one
CID 122178673
(R)-5-(4-methoxyphenyl)-3-(4-(methylthio)phenyl)cyclohex-2-enone
CID 42628085
(5R)-5-(4-chlorophenyl)-3-(4-methoxyphenyl)cyclohex-2-en-1-one
CID 44143812
(5R)-3-[(1E)-2-(4-Chlorophenyl)ethenyl]-5-(4-methoxyphenyl)-2-cyclohexen-1-one
CID 44144081
3-(4-Chlorophenyl)sulfanyl-1-(4-methoxyphenyl)-3-phenylpropan-1-one
CID 2731434
1-(4-Chlorophenyl)-3-(4-methoxyphenyl)-3-phenylthiopropan-1-one
CID 4176195
3-(4-Chlorophenyl)sulfanyl-3-(4-methoxyphenyl)-1-phenylpropan-1-one
CID 56665188
3-Hydroxy-2-(2-methoxyphenyl)sulfanyl-5-phenylcyclohex-2-en-1-one
CID 118708880
3-Hydroxy-2-(3-methoxyphenyl)sulfanyl-5-phenylcyclohex-2-en-1-one
CID 118708891

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)sulfanyl-3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one?
The IUPAC name of 2-(2-chlorophenyl)sulfanyl-3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one (CID 118708926) is 2-(2-chlorophenyl)sulfanyl-3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one.
What is the SMILES notation for 2-(2-chlorophenyl)sulfanyl-3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one?
The canonical SMILES for 2-(2-chlorophenyl)sulfanyl-3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one is COc1ccc(C2CC(=O)C(Sc3ccccc3Cl)=C(O)C2)cc1.
What is the InChIKey of 2-(2-chlorophenyl)sulfanyl-3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one?
The InChIKey is IGLGIYOYJICTQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClO3S/c1-23-14-8-6-12(7-9-14)13-10-16(21)19(17(22)11-13)24-18-5-3-2-4-15(18)20/h2-9,13,21H,10-11H2,1H3.
What are the key properties of 2-(2-chlorophenyl)sulfanyl-3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one?
2-(2-chlorophenyl)sulfanyl-3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one has a molecular weight of 360.86 g/mol, XLogP of 5.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)sulfanyl-3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one is sourced from PubChem (CID 118708926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).