3-hydroxy-2-(4-methylsulfanylphenyl)sulfanyl-5-phenylcyclohex-2-en-1-one

C19H18O2S2 — CID 118708904

IUPAC3-hydroxy-2-(4-methylsulfanylphenyl)sulfanyl-5-phenylcyclohex-2-en-1-one
SMILESCSc1ccc(SC2=C(O)CC(c3ccccc3)CC2=O)cc1
InChIInChI=1S/C19H18O2S2/c1-22-15-7-9-16(10-8-15)23-19-17(20)11-14(12-18(19)21)13-5-3-2-4-6-13/h2-10,14,20H,11-12H2,1H3
InChIKeyPVYUFEXALKQZQV-UHFFFAOYSA-N
MW342.49 g/mol
LogP5.42
Rot. Bonds4

About 3-hydroxy-2-(4-methylsulfanylphenyl)sulfanyl-5-phenylcyclohex-2-en-1-one

3-hydroxy-2-(4-methylsulfanylphenyl)sulfanyl-5-phenylcyclohex-2-en-1-one (PubChem CID 118708904) has the molecular formula C19H18O2S2 and a molecular weight of 342.49 g/mol. Its IUPAC name is 3-hydroxy-2-(4-methylsulfanylphenyl)sulfanyl-5-phenylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-2-(4-methylsulfanylphenyl)sulfanyl-5-phenylcyclohex-2-en-1-one
PubChem CID118708904
Molecular FormulaC19H18O2S2
Molecular Weight342.49 g/mol
Exact Mass342.07
IUPAC Name3-hydroxy-2-(4-methylsulfanylphenyl)sulfanyl-5-phenylcyclohex-2-en-1-one
SMILESCSc1ccc(SC2=C(O)CC(c3ccccc3)CC2=O)cc1
InChIInChI=1S/C19H18O2S2/c1-22-15-7-9-16(10-8-15)23-19-17(20)11-14(12-18(19)21)13-5-3-2-4-6-13/h2-10,14,20H,11-12H2,1H3
InChIKeyPVYUFEXALKQZQV-UHFFFAOYSA-N
XLogP5.42
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.49
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(4-methylsulfanylphenyl)sulfanyl-5-phenylcyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-2-(4-methylsulfanylphenyl)sulfanyl-5-phenylcyclohex-2-en-1-one (CID 118708904) is 3-hydroxy-2-(4-methylsulfanylphenyl)sulfanyl-5-phenylcyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-2-(4-methylsulfanylphenyl)sulfanyl-5-phenylcyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-2-(4-methylsulfanylphenyl)sulfanyl-5-phenylcyclohex-2-en-1-one is CSc1ccc(SC2=C(O)CC(c3ccccc3)CC2=O)cc1.
What is the InChIKey of 3-hydroxy-2-(4-methylsulfanylphenyl)sulfanyl-5-phenylcyclohex-2-en-1-one?
The InChIKey is PVYUFEXALKQZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O2S2/c1-22-15-7-9-16(10-8-15)23-19-17(20)11-14(12-18(19)21)13-5-3-2-4-6-13/h2-10,14,20H,11-12H2,1H3.
What are the key properties of 3-hydroxy-2-(4-methylsulfanylphenyl)sulfanyl-5-phenylcyclohex-2-en-1-one?
3-hydroxy-2-(4-methylsulfanylphenyl)sulfanyl-5-phenylcyclohex-2-en-1-one has a molecular weight of 342.49 g/mol, XLogP of 5.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(4-methylsulfanylphenyl)sulfanyl-5-phenylcyclohex-2-en-1-one is sourced from PubChem (CID 118708904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).