4-butyl-5-(1-hydroxy-3-phenylprop-2-enyl)-2-(4-methylphenyl)sulfanylcyclopent-2-en-1-one

C25H28O2S — CID 57087508

IUPAC4-butyl-5-(1-hydroxy-3-phenylprop-2-enyl)-2-(4-methylphenyl)sulfanylcyclopent-2-en-1-one
SMILESCCCCC1C=C(Sc2ccc(C)cc2)C(=O)C1C(O)C=Cc1ccccc1
InChIInChI=1S/C25H28O2S/c1-3-4-10-20-17-23(28-21-14-11-18(2)12-15-21)25(27)24(20)22(26)16-13-19-8-6-5-7-9-19/h5-9,11-17,20,22,24,26H,3-4,10H2,1-2H3
InChIKeyYFIMECUPDRKKPM-UHFFFAOYSA-N
MW392.56 g/mol
LogP6.05
Rot. Bonds8

About 4-butyl-5-(1-hydroxy-3-phenylprop-2-enyl)-2-(4-methylphenyl)sulfanylcyclopent-2-en-1-one

4-butyl-5-(1-hydroxy-3-phenylprop-2-enyl)-2-(4-methylphenyl)sulfanylcyclopent-2-en-1-one (PubChem CID 57087508) has the molecular formula C25H28O2S and a molecular weight of 392.56 g/mol. Its IUPAC name is 4-butyl-5-(1-hydroxy-3-phenylprop-2-enyl)-2-(4-methylphenyl)sulfanylcyclopent-2-en-1-one.

Molecular Properties

Compound Name4-butyl-5-(1-hydroxy-3-phenylprop-2-enyl)-2-(4-methylphenyl)sulfanylcyclopent-2-en-1-one
PubChem CID57087508
Molecular FormulaC25H28O2S
Molecular Weight392.56 g/mol
Exact Mass392.18
IUPAC Name4-butyl-5-(1-hydroxy-3-phenylprop-2-enyl)-2-(4-methylphenyl)sulfanylcyclopent-2-en-1-one
SMILESCCCCC1C=C(Sc2ccc(C)cc2)C(=O)C1C(O)C=Cc1ccccc1
InChIInChI=1S/C25H28O2S/c1-3-4-10-20-17-23(28-21-14-11-18(2)12-15-21)25(27)24(20)22(26)16-13-19-8-6-5-7-9-19/h5-9,11-17,20,22,24,26H,3-4,10H2,1-2H3
InChIKeyYFIMECUPDRKKPM-UHFFFAOYSA-N
XLogP6.05
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.56
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-5-(1-hydroxy-3-phenylprop-2-enyl)-2-(4-methylphenyl)sulfanylcyclopent-2-en-1-one?
The IUPAC name of 4-butyl-5-(1-hydroxy-3-phenylprop-2-enyl)-2-(4-methylphenyl)sulfanylcyclopent-2-en-1-one (CID 57087508) is 4-butyl-5-(1-hydroxy-3-phenylprop-2-enyl)-2-(4-methylphenyl)sulfanylcyclopent-2-en-1-one.
What is the SMILES notation for 4-butyl-5-(1-hydroxy-3-phenylprop-2-enyl)-2-(4-methylphenyl)sulfanylcyclopent-2-en-1-one?
The canonical SMILES for 4-butyl-5-(1-hydroxy-3-phenylprop-2-enyl)-2-(4-methylphenyl)sulfanylcyclopent-2-en-1-one is CCCCC1C=C(Sc2ccc(C)cc2)C(=O)C1C(O)C=Cc1ccccc1.
What is the InChIKey of 4-butyl-5-(1-hydroxy-3-phenylprop-2-enyl)-2-(4-methylphenyl)sulfanylcyclopent-2-en-1-one?
The InChIKey is YFIMECUPDRKKPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O2S/c1-3-4-10-20-17-23(28-21-14-11-18(2)12-15-21)25(27)24(20)22(26)16-13-19-8-6-5-7-9-19/h5-9,11-17,20,22,24,26H,3-4,10H2,1-2H3.
What are the key properties of 4-butyl-5-(1-hydroxy-3-phenylprop-2-enyl)-2-(4-methylphenyl)sulfanylcyclopent-2-en-1-one?
4-butyl-5-(1-hydroxy-3-phenylprop-2-enyl)-2-(4-methylphenyl)sulfanylcyclopent-2-en-1-one has a molecular weight of 392.56 g/mol, XLogP of 6.05, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-5-(1-hydroxy-3-phenylprop-2-enyl)-2-(4-methylphenyl)sulfanylcyclopent-2-en-1-one is sourced from PubChem (CID 57087508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).