2-butyl-4-hydroxy-2-phenyl-5-(2-phenylethylsulfanyl)-3H-pyran-6-one

C23H26O3S — CID 54687972

IUPAC2-butyl-4-hydroxy-2-phenyl-5-(2-phenylethylsulfanyl)-3H-pyran-6-one
SMILESCCCCC1(c2ccccc2)CC(O)=C(SCCc2ccccc2)C(=O)O1
InChIInChI=1S/C23H26O3S/c1-2-3-15-23(19-12-8-5-9-13-19)17-20(24)21(22(25)26-23)27-16-14-18-10-6-4-7-11-18/h4-13,24H,2-3,14-17H2,1H3
InChIKeyQDQJTYMPFRVUGZ-UHFFFAOYSA-N
MW382.53 g/mol
LogP5.76
Rot. Bonds8

About 2-butyl-4-hydroxy-2-phenyl-5-(2-phenylethylsulfanyl)-3H-pyran-6-one

2-butyl-4-hydroxy-2-phenyl-5-(2-phenylethylsulfanyl)-3H-pyran-6-one (PubChem CID 54687972) has the molecular formula C23H26O3S and a molecular weight of 382.53 g/mol. Its IUPAC name is 2-butyl-4-hydroxy-2-phenyl-5-(2-phenylethylsulfanyl)-3H-pyran-6-one.

Molecular Properties

Compound Name2-butyl-4-hydroxy-2-phenyl-5-(2-phenylethylsulfanyl)-3H-pyran-6-one
PubChem CID54687972
Molecular FormulaC23H26O3S
Molecular Weight382.53 g/mol
Exact Mass382.16
IUPAC Name2-butyl-4-hydroxy-2-phenyl-5-(2-phenylethylsulfanyl)-3H-pyran-6-one
SMILESCCCCC1(c2ccccc2)CC(O)=C(SCCc2ccccc2)C(=O)O1
InChIInChI=1S/C23H26O3S/c1-2-3-15-23(19-12-8-5-9-13-19)17-20(24)21(22(25)26-23)27-16-14-18-10-6-4-7-11-18/h4-13,24H,2-3,14-17H2,1H3
InChIKeyQDQJTYMPFRVUGZ-UHFFFAOYSA-N
XLogP5.76
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.53
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-4-hydroxy-2-phenyl-5-(2-phenylethylsulfanyl)-3H-pyran-6-one?
The IUPAC name of 2-butyl-4-hydroxy-2-phenyl-5-(2-phenylethylsulfanyl)-3H-pyran-6-one (CID 54687972) is 2-butyl-4-hydroxy-2-phenyl-5-(2-phenylethylsulfanyl)-3H-pyran-6-one.
What is the SMILES notation for 2-butyl-4-hydroxy-2-phenyl-5-(2-phenylethylsulfanyl)-3H-pyran-6-one?
The canonical SMILES for 2-butyl-4-hydroxy-2-phenyl-5-(2-phenylethylsulfanyl)-3H-pyran-6-one is CCCCC1(c2ccccc2)CC(O)=C(SCCc2ccccc2)C(=O)O1.
What is the InChIKey of 2-butyl-4-hydroxy-2-phenyl-5-(2-phenylethylsulfanyl)-3H-pyran-6-one?
The InChIKey is QDQJTYMPFRVUGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O3S/c1-2-3-15-23(19-12-8-5-9-13-19)17-20(24)21(22(25)26-23)27-16-14-18-10-6-4-7-11-18/h4-13,24H,2-3,14-17H2,1H3.
What are the key properties of 2-butyl-4-hydroxy-2-phenyl-5-(2-phenylethylsulfanyl)-3H-pyran-6-one?
2-butyl-4-hydroxy-2-phenyl-5-(2-phenylethylsulfanyl)-3H-pyran-6-one has a molecular weight of 382.53 g/mol, XLogP of 5.76, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4-hydroxy-2-phenyl-5-(2-phenylethylsulfanyl)-3H-pyran-6-one is sourced from PubChem (CID 54687972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).