5-benzylsulfanyl-4-hydroxy-2-(3-methylbutyl)-2-phenyl-3H-pyran-6-one

C23H26O3S — CID 54688993

IUPAC5-benzylsulfanyl-4-hydroxy-2-(3-methylbutyl)-2-phenyl-3H-pyran-6-one
SMILESCC(C)CCC1(c2ccccc2)CC(O)=C(SCc2ccccc2)C(=O)O1
InChIInChI=1S/C23H26O3S/c1-17(2)13-14-23(19-11-7-4-8-12-19)15-20(24)21(22(25)26-23)27-16-18-9-5-3-6-10-18/h3-12,17,24H,13-16H2,1-2H3
InChIKeyKNQKXOCKUIICHY-UHFFFAOYSA-N
MW382.53 g/mol
LogP5.97
Rot. Bonds7

About 5-benzylsulfanyl-4-hydroxy-2-(3-methylbutyl)-2-phenyl-3H-pyran-6-one

5-benzylsulfanyl-4-hydroxy-2-(3-methylbutyl)-2-phenyl-3H-pyran-6-one (PubChem CID 54688993) has the molecular formula C23H26O3S and a molecular weight of 382.53 g/mol. Its IUPAC name is 5-benzylsulfanyl-4-hydroxy-2-(3-methylbutyl)-2-phenyl-3H-pyran-6-one.

Molecular Properties

Compound Name5-benzylsulfanyl-4-hydroxy-2-(3-methylbutyl)-2-phenyl-3H-pyran-6-one
PubChem CID54688993
Molecular FormulaC23H26O3S
Molecular Weight382.53 g/mol
Exact Mass382.16
IUPAC Name5-benzylsulfanyl-4-hydroxy-2-(3-methylbutyl)-2-phenyl-3H-pyran-6-one
SMILESCC(C)CCC1(c2ccccc2)CC(O)=C(SCc2ccccc2)C(=O)O1
InChIInChI=1S/C23H26O3S/c1-17(2)13-14-23(19-11-7-4-8-12-19)15-20(24)21(22(25)26-23)27-16-18-9-5-3-6-10-18/h3-12,17,24H,13-16H2,1-2H3
InChIKeyKNQKXOCKUIICHY-UHFFFAOYSA-N
XLogP5.97
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.53
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-benzylsulfanyl-4-hydroxy-2-(3-methylbutyl)-2-phenyl-3H-pyran-6-one?
The IUPAC name of 5-benzylsulfanyl-4-hydroxy-2-(3-methylbutyl)-2-phenyl-3H-pyran-6-one (CID 54688993) is 5-benzylsulfanyl-4-hydroxy-2-(3-methylbutyl)-2-phenyl-3H-pyran-6-one.
What is the SMILES notation for 5-benzylsulfanyl-4-hydroxy-2-(3-methylbutyl)-2-phenyl-3H-pyran-6-one?
The canonical SMILES for 5-benzylsulfanyl-4-hydroxy-2-(3-methylbutyl)-2-phenyl-3H-pyran-6-one is CC(C)CCC1(c2ccccc2)CC(O)=C(SCc2ccccc2)C(=O)O1.
What is the InChIKey of 5-benzylsulfanyl-4-hydroxy-2-(3-methylbutyl)-2-phenyl-3H-pyran-6-one?
The InChIKey is KNQKXOCKUIICHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O3S/c1-17(2)13-14-23(19-11-7-4-8-12-19)15-20(24)21(22(25)26-23)27-16-18-9-5-3-6-10-18/h3-12,17,24H,13-16H2,1-2H3.
What are the key properties of 5-benzylsulfanyl-4-hydroxy-2-(3-methylbutyl)-2-phenyl-3H-pyran-6-one?
5-benzylsulfanyl-4-hydroxy-2-(3-methylbutyl)-2-phenyl-3H-pyran-6-one has a molecular weight of 382.53 g/mol, XLogP of 5.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzylsulfanyl-4-hydroxy-2-(3-methylbutyl)-2-phenyl-3H-pyran-6-one is sourced from PubChem (CID 54688993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).