3-hydroxy-2-(2-methylsulfonylphenyl)sulfanyl-5-phenylcyclohex-2-en-1-one

C19H18O4S2 — CID 118708885

IUPAC3-hydroxy-2-(2-methylsulfonylphenyl)sulfanyl-5-phenylcyclohex-2-en-1-one
SMILESCS(=O)(=O)c1ccccc1SC1=C(O)CC(c2ccccc2)CC1=O
InChIInChI=1S/C19H18O4S2/c1-25(22,23)18-10-6-5-9-17(18)24-19-15(20)11-14(12-16(19)21)13-7-3-2-4-8-13/h2-10,14,20H,11-12H2,1H3
InChIKeyCHLFTWQQOQUQIW-UHFFFAOYSA-N
MW374.48 g/mol
LogP4.10
Rot. Bonds4

About 3-hydroxy-2-(2-methylsulfonylphenyl)sulfanyl-5-phenylcyclohex-2-en-1-one

3-hydroxy-2-(2-methylsulfonylphenyl)sulfanyl-5-phenylcyclohex-2-en-1-one (PubChem CID 118708885) has the molecular formula C19H18O4S2 and a molecular weight of 374.48 g/mol. Its IUPAC name is 3-hydroxy-2-(2-methylsulfonylphenyl)sulfanyl-5-phenylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-2-(2-methylsulfonylphenyl)sulfanyl-5-phenylcyclohex-2-en-1-one
PubChem CID118708885
Molecular FormulaC19H18O4S2
Molecular Weight374.48 g/mol
Exact Mass374.06
IUPAC Name3-hydroxy-2-(2-methylsulfonylphenyl)sulfanyl-5-phenylcyclohex-2-en-1-one
SMILESCS(=O)(=O)c1ccccc1SC1=C(O)CC(c2ccccc2)CC1=O
InChIInChI=1S/C19H18O4S2/c1-25(22,23)18-10-6-5-9-17(18)24-19-15(20)11-14(12-16(19)21)13-7-3-2-4-8-13/h2-10,14,20H,11-12H2,1H3
InChIKeyCHLFTWQQOQUQIW-UHFFFAOYSA-N
XLogP4.10
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-bromophenyl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 118708874
2-(2,5-dichlorophenyl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 118708915
2-(2-chloro-4-fluorophenyl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 118708918
5-(3-chlorophenyl)-2-(2-chlorophenyl)sulfanyl-3-hydroxycyclohex-2-en-1-one
CID 118708924
(5S)-2-(2-chlorophenyl)sulfanyl-5-(2,6-dichlorophenyl)-3-hydroxycyclohex-2-en-1-one
CID 75815443
3-hydroxy-2-[(3-methylphenyl)methylsulfanyl]-5-phenylcyclohex-2-en-1-one
CID 118708949
3-hydroxy-2-[(E)-hydroxyiminomethyl]-5-phenylcyclohex-2-en-1-one
CID 146647200
3-hydroxy-2-methanimidoyl-5-phenylcyclohex-2-en-1-one
CID 135417122
2-methylidene-5-phenylcyclohexane-1,3-dione
CID 54567672
3-hydroxy-5-phenyl-2-(2-phenylethyliminomethyl)cyclohex-2-en-1-one
CID 135433264
2-hydroxy-6-oxo-N,4-diphenylcyclohexene-1-carbothioamide
CID 136992993
2-[(3,4-dimethylphenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 135411554

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(2-methylsulfonylphenyl)sulfanyl-5-phenylcyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-2-(2-methylsulfonylphenyl)sulfanyl-5-phenylcyclohex-2-en-1-one (CID 118708885) is 3-hydroxy-2-(2-methylsulfonylphenyl)sulfanyl-5-phenylcyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-2-(2-methylsulfonylphenyl)sulfanyl-5-phenylcyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-2-(2-methylsulfonylphenyl)sulfanyl-5-phenylcyclohex-2-en-1-one is CS(=O)(=O)c1ccccc1SC1=C(O)CC(c2ccccc2)CC1=O.
What is the InChIKey of 3-hydroxy-2-(2-methylsulfonylphenyl)sulfanyl-5-phenylcyclohex-2-en-1-one?
The InChIKey is CHLFTWQQOQUQIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O4S2/c1-25(22,23)18-10-6-5-9-17(18)24-19-15(20)11-14(12-16(19)21)13-7-3-2-4-8-13/h2-10,14,20H,11-12H2,1H3.
What are the key properties of 3-hydroxy-2-(2-methylsulfonylphenyl)sulfanyl-5-phenylcyclohex-2-en-1-one?
3-hydroxy-2-(2-methylsulfonylphenyl)sulfanyl-5-phenylcyclohex-2-en-1-one has a molecular weight of 374.48 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(2-methylsulfonylphenyl)sulfanyl-5-phenylcyclohex-2-en-1-one is sourced from PubChem (CID 118708885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).