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

C22H24O3S — CID 54688991

IUPAC5-benzylsulfanyl-4-hydroxy-2-(2-methylpropyl)-2-phenyl-3H-pyran-6-one
SMILESCC(C)CC1(c2ccccc2)CC(O)=C(SCc2ccccc2)C(=O)O1
InChIInChI=1S/C22H24O3S/c1-16(2)13-22(18-11-7-4-8-12-18)14-19(23)20(21(24)25-22)26-15-17-9-5-3-6-10-17/h3-12,16,23H,13-15H2,1-2H3
InChIKeyMPYJOFOAQGVYAJ-UHFFFAOYSA-N
MW368.50 g/mol
LogP5.58
Rot. Bonds6

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

5-benzylsulfanyl-4-hydroxy-2-(2-methylpropyl)-2-phenyl-3H-pyran-6-one (PubChem CID 54688991) has the molecular formula C22H24O3S and a molecular weight of 368.50 g/mol. Its IUPAC name is 5-benzylsulfanyl-4-hydroxy-2-(2-methylpropyl)-2-phenyl-3H-pyran-6-one.

Molecular Properties

Compound Name5-benzylsulfanyl-4-hydroxy-2-(2-methylpropyl)-2-phenyl-3H-pyran-6-one
PubChem CID54688991
Molecular FormulaC22H24O3S
Molecular Weight368.50 g/mol
Exact Mass368.14
IUPAC Name5-benzylsulfanyl-4-hydroxy-2-(2-methylpropyl)-2-phenyl-3H-pyran-6-one
SMILESCC(C)CC1(c2ccccc2)CC(O)=C(SCc2ccccc2)C(=O)O1
InChIInChI=1S/C22H24O3S/c1-16(2)13-22(18-11-7-4-8-12-18)14-19(23)20(21(24)25-22)26-15-17-9-5-3-6-10-17/h3-12,16,23H,13-15H2,1-2H3
InChIKeyMPYJOFOAQGVYAJ-UHFFFAOYSA-N
XLogP5.58
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.50
LogP ≤ 55.58
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-(2-methylpropyl)-2-phenyl-3H-pyran-6-one?
The IUPAC name of 5-benzylsulfanyl-4-hydroxy-2-(2-methylpropyl)-2-phenyl-3H-pyran-6-one (CID 54688991) is 5-benzylsulfanyl-4-hydroxy-2-(2-methylpropyl)-2-phenyl-3H-pyran-6-one.
What is the SMILES notation for 5-benzylsulfanyl-4-hydroxy-2-(2-methylpropyl)-2-phenyl-3H-pyran-6-one?
The canonical SMILES for 5-benzylsulfanyl-4-hydroxy-2-(2-methylpropyl)-2-phenyl-3H-pyran-6-one is CC(C)CC1(c2ccccc2)CC(O)=C(SCc2ccccc2)C(=O)O1.
What is the InChIKey of 5-benzylsulfanyl-4-hydroxy-2-(2-methylpropyl)-2-phenyl-3H-pyran-6-one?
The InChIKey is MPYJOFOAQGVYAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O3S/c1-16(2)13-22(18-11-7-4-8-12-18)14-19(23)20(21(24)25-22)26-15-17-9-5-3-6-10-17/h3-12,16,23H,13-15H2,1-2H3.
What are the key properties of 5-benzylsulfanyl-4-hydroxy-2-(2-methylpropyl)-2-phenyl-3H-pyran-6-one?
5-benzylsulfanyl-4-hydroxy-2-(2-methylpropyl)-2-phenyl-3H-pyran-6-one has a molecular weight of 368.50 g/mol, XLogP of 5.58, 6 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-(2-methylpropyl)-2-phenyl-3H-pyran-6-one is sourced from PubChem (CID 54688991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).