3-(1-benzylsulfanyl-3-methylbutyl)-4-hydroxy-6-phenylpyran-2-one

C23H24O3S — CID 54681436

IUPAC3-(1-benzylsulfanyl-3-methylbutyl)-4-hydroxy-6-phenylpyran-2-one
SMILESCC(C)CC(SCc1ccccc1)c1c(O)cc(-c2ccccc2)oc1=O
InChIInChI=1S/C23H24O3S/c1-16(2)13-21(27-15-17-9-5-3-6-10-17)22-19(24)14-20(26-23(22)25)18-11-7-4-8-12-18/h3-12,14,16,21,24H,13,15H2,1-2H3
InChIKeyPIVCSFQAABPVOR-UHFFFAOYSA-N
MW380.51 g/mol
LogP6.03
Rot. Bonds7

About 3-(1-benzylsulfanyl-3-methylbutyl)-4-hydroxy-6-phenylpyran-2-one

3-(1-benzylsulfanyl-3-methylbutyl)-4-hydroxy-6-phenylpyran-2-one (PubChem CID 54681436) has the molecular formula C23H24O3S and a molecular weight of 380.51 g/mol. Its IUPAC name is 3-(1-benzylsulfanyl-3-methylbutyl)-4-hydroxy-6-phenylpyran-2-one.

Molecular Properties

Compound Name3-(1-benzylsulfanyl-3-methylbutyl)-4-hydroxy-6-phenylpyran-2-one
PubChem CID54681436
Molecular FormulaC23H24O3S
Molecular Weight380.51 g/mol
Exact Mass380.14
IUPAC Name3-(1-benzylsulfanyl-3-methylbutyl)-4-hydroxy-6-phenylpyran-2-one
SMILESCC(C)CC(SCc1ccccc1)c1c(O)cc(-c2ccccc2)oc1=O
InChIInChI=1S/C23H24O3S/c1-16(2)13-21(27-15-17-9-5-3-6-10-17)22-19(24)14-20(26-23(22)25)18-11-7-4-8-12-18/h3-12,14,16,21,24H,13,15H2,1-2H3
InChIKeyPIVCSFQAABPVOR-UHFFFAOYSA-N
XLogP6.03
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.51
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzylsulfanyl-3-methylbutyl)-4-hydroxy-6-phenylpyran-2-one?
The IUPAC name of 3-(1-benzylsulfanyl-3-methylbutyl)-4-hydroxy-6-phenylpyran-2-one (CID 54681436) is 3-(1-benzylsulfanyl-3-methylbutyl)-4-hydroxy-6-phenylpyran-2-one.
What is the SMILES notation for 3-(1-benzylsulfanyl-3-methylbutyl)-4-hydroxy-6-phenylpyran-2-one?
The canonical SMILES for 3-(1-benzylsulfanyl-3-methylbutyl)-4-hydroxy-6-phenylpyran-2-one is CC(C)CC(SCc1ccccc1)c1c(O)cc(-c2ccccc2)oc1=O.
What is the InChIKey of 3-(1-benzylsulfanyl-3-methylbutyl)-4-hydroxy-6-phenylpyran-2-one?
The InChIKey is PIVCSFQAABPVOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O3S/c1-16(2)13-21(27-15-17-9-5-3-6-10-17)22-19(24)14-20(26-23(22)25)18-11-7-4-8-12-18/h3-12,14,16,21,24H,13,15H2,1-2H3.
What are the key properties of 3-(1-benzylsulfanyl-3-methylbutyl)-4-hydroxy-6-phenylpyran-2-one?
3-(1-benzylsulfanyl-3-methylbutyl)-4-hydroxy-6-phenylpyran-2-one has a molecular weight of 380.51 g/mol, XLogP of 6.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzylsulfanyl-3-methylbutyl)-4-hydroxy-6-phenylpyran-2-one is sourced from PubChem (CID 54681436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).