3-hydroxy-5-phenyl-2-phenylsulfanylcyclohex-2-en-1-one

C18H16O2S — CID 2729667

IUPAC3-hydroxy-5-phenyl-2-phenylsulfanylcyclohex-2-en-1-one
SMILESO=C1CC(c2ccccc2)CC(O)=C1Sc1ccccc1
InChIInChI=1S/C18H16O2S/c19-16-11-14(13-7-3-1-4-8-13)12-17(20)18(16)21-15-9-5-2-6-10-15/h1-10,14,19H,11-12H2
InChIKeyMCZURCFTODZAMN-UHFFFAOYSA-N
MW296.39 g/mol
LogP4.70
Rot. Bonds3

About 3-hydroxy-5-phenyl-2-phenylsulfanylcyclohex-2-en-1-one

3-hydroxy-5-phenyl-2-phenylsulfanylcyclohex-2-en-1-one (PubChem CID 2729667) has the molecular formula C18H16O2S and a molecular weight of 296.39 g/mol. Its IUPAC name is 3-hydroxy-5-phenyl-2-phenylsulfanylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-5-phenyl-2-phenylsulfanylcyclohex-2-en-1-one
PubChem CID2729667
Molecular FormulaC18H16O2S
Molecular Weight296.39 g/mol
Exact Mass296.09
IUPAC Name3-hydroxy-5-phenyl-2-phenylsulfanylcyclohex-2-en-1-one
SMILESO=C1CC(c2ccccc2)CC(O)=C1Sc1ccccc1
InChIInChI=1S/C18H16O2S/c19-16-11-14(13-7-3-1-4-8-13)12-17(20)18(16)21-15-9-5-2-6-10-15/h1-10,14,19H,11-12H2
InChIKeyMCZURCFTODZAMN-UHFFFAOYSA-N
XLogP4.70
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5-phenyl-2-phenylsulfanylcyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-5-phenyl-2-phenylsulfanylcyclohex-2-en-1-one (CID 2729667) is 3-hydroxy-5-phenyl-2-phenylsulfanylcyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-5-phenyl-2-phenylsulfanylcyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-5-phenyl-2-phenylsulfanylcyclohex-2-en-1-one is O=C1CC(c2ccccc2)CC(O)=C1Sc1ccccc1.
What is the InChIKey of 3-hydroxy-5-phenyl-2-phenylsulfanylcyclohex-2-en-1-one?
The InChIKey is MCZURCFTODZAMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O2S/c19-16-11-14(13-7-3-1-4-8-13)12-17(20)18(16)21-15-9-5-2-6-10-15/h1-10,14,19H,11-12H2.
What are the key properties of 3-hydroxy-5-phenyl-2-phenylsulfanylcyclohex-2-en-1-one?
3-hydroxy-5-phenyl-2-phenylsulfanylcyclohex-2-en-1-one has a molecular weight of 296.39 g/mol, XLogP of 4.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5-phenyl-2-phenylsulfanylcyclohex-2-en-1-one is sourced from PubChem (CID 2729667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).