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

C19H18O2S — CID 118708875

IUPAC3-hydroxy-2-(2-methylphenyl)sulfanyl-5-phenylcyclohex-2-en-1-one
SMILESCc1ccccc1SC1=C(O)CC(c2ccccc2)CC1=O
InChIInChI=1S/C19H18O2S/c1-13-7-5-6-10-18(13)22-19-16(20)11-15(12-17(19)21)14-8-3-2-4-9-14/h2-10,15,20H,11-12H2,1H3
InChIKeyZQOUZIVEBLDFKB-UHFFFAOYSA-N
MW310.42 g/mol
LogP5.00
Rot. Bonds3

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

3-hydroxy-2-(2-methylphenyl)sulfanyl-5-phenylcyclohex-2-en-1-one (PubChem CID 118708875) has the molecular formula C19H18O2S and a molecular weight of 310.42 g/mol. Its IUPAC name is 3-hydroxy-2-(2-methylphenyl)sulfanyl-5-phenylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-2-(2-methylphenyl)sulfanyl-5-phenylcyclohex-2-en-1-one
PubChem CID118708875
Molecular FormulaC19H18O2S
Molecular Weight310.42 g/mol
Exact Mass310.10
IUPAC Name3-hydroxy-2-(2-methylphenyl)sulfanyl-5-phenylcyclohex-2-en-1-one
SMILESCc1ccccc1SC1=C(O)CC(c2ccccc2)CC1=O
InChIInChI=1S/C19H18O2S/c1-13-7-5-6-10-18(13)22-19-16(20)11-15(12-17(19)21)14-8-3-2-4-9-14/h2-10,15,20H,11-12H2,1H3
InChIKeyZQOUZIVEBLDFKB-UHFFFAOYSA-N
XLogP5.00
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.42
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(2-methylphenyl)sulfanyl-5-phenylcyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-2-(2-methylphenyl)sulfanyl-5-phenylcyclohex-2-en-1-one (CID 118708875) is 3-hydroxy-2-(2-methylphenyl)sulfanyl-5-phenylcyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-2-(2-methylphenyl)sulfanyl-5-phenylcyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-2-(2-methylphenyl)sulfanyl-5-phenylcyclohex-2-en-1-one is Cc1ccccc1SC1=C(O)CC(c2ccccc2)CC1=O.
What is the InChIKey of 3-hydroxy-2-(2-methylphenyl)sulfanyl-5-phenylcyclohex-2-en-1-one?
The InChIKey is ZQOUZIVEBLDFKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O2S/c1-13-7-5-6-10-18(13)22-19-16(20)11-15(12-17(19)21)14-8-3-2-4-9-14/h2-10,15,20H,11-12H2,1H3.
What are the key properties of 3-hydroxy-2-(2-methylphenyl)sulfanyl-5-phenylcyclohex-2-en-1-one?
3-hydroxy-2-(2-methylphenyl)sulfanyl-5-phenylcyclohex-2-en-1-one has a molecular weight of 310.42 g/mol, XLogP of 5.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(2-methylphenyl)sulfanyl-5-phenylcyclohex-2-en-1-one is sourced from PubChem (CID 118708875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).