4-hydroxy-3-(5-methyl-1-phenylsulfanylhexyl)-6-phenylpyran-2-one

C24H26O3S — CID 54714128

IUPAC4-hydroxy-3-(5-methyl-1-phenylsulfanylhexyl)-6-phenylpyran-2-one
SMILESCC(C)CCCC(Sc1ccccc1)c1c(O)cc(-c2ccccc2)oc1=O
InChIInChI=1S/C24H26O3S/c1-17(2)10-9-15-22(28-19-13-7-4-8-14-19)23-20(25)16-21(27-24(23)26)18-11-5-3-6-12-18/h3-8,11-14,16-17,22,25H,9-10,15H2,1-2H3
InChIKeyMJMDLWMTCLEPFV-UHFFFAOYSA-N
MW394.54 g/mol
LogP6.67
Rot. Bonds8

About 4-hydroxy-3-(5-methyl-1-phenylsulfanylhexyl)-6-phenylpyran-2-one

4-hydroxy-3-(5-methyl-1-phenylsulfanylhexyl)-6-phenylpyran-2-one (PubChem CID 54714128) has the molecular formula C24H26O3S and a molecular weight of 394.54 g/mol. Its IUPAC name is 4-hydroxy-3-(5-methyl-1-phenylsulfanylhexyl)-6-phenylpyran-2-one.

Molecular Properties

Compound Name4-hydroxy-3-(5-methyl-1-phenylsulfanylhexyl)-6-phenylpyran-2-one
PubChem CID54714128
Molecular FormulaC24H26O3S
Molecular Weight394.54 g/mol
Exact Mass394.16
IUPAC Name4-hydroxy-3-(5-methyl-1-phenylsulfanylhexyl)-6-phenylpyran-2-one
SMILESCC(C)CCCC(Sc1ccccc1)c1c(O)cc(-c2ccccc2)oc1=O
InChIInChI=1S/C24H26O3S/c1-17(2)10-9-15-22(28-19-13-7-4-8-14-19)23-20(25)16-21(27-24(23)26)18-11-5-3-6-12-18/h3-8,11-14,16-17,22,25H,9-10,15H2,1-2H3
InChIKeyMJMDLWMTCLEPFV-UHFFFAOYSA-N
XLogP6.67
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.54
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(5-methyl-1-phenylsulfanylhexyl)-6-phenylpyran-2-one?
The IUPAC name of 4-hydroxy-3-(5-methyl-1-phenylsulfanylhexyl)-6-phenylpyran-2-one (CID 54714128) is 4-hydroxy-3-(5-methyl-1-phenylsulfanylhexyl)-6-phenylpyran-2-one.
What is the SMILES notation for 4-hydroxy-3-(5-methyl-1-phenylsulfanylhexyl)-6-phenylpyran-2-one?
The canonical SMILES for 4-hydroxy-3-(5-methyl-1-phenylsulfanylhexyl)-6-phenylpyran-2-one is CC(C)CCCC(Sc1ccccc1)c1c(O)cc(-c2ccccc2)oc1=O.
What is the InChIKey of 4-hydroxy-3-(5-methyl-1-phenylsulfanylhexyl)-6-phenylpyran-2-one?
The InChIKey is MJMDLWMTCLEPFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O3S/c1-17(2)10-9-15-22(28-19-13-7-4-8-14-19)23-20(25)16-21(27-24(23)26)18-11-5-3-6-12-18/h3-8,11-14,16-17,22,25H,9-10,15H2,1-2H3.
What are the key properties of 4-hydroxy-3-(5-methyl-1-phenylsulfanylhexyl)-6-phenylpyran-2-one?
4-hydroxy-3-(5-methyl-1-phenylsulfanylhexyl)-6-phenylpyran-2-one has a molecular weight of 394.54 g/mol, XLogP of 6.67, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(5-methyl-1-phenylsulfanylhexyl)-6-phenylpyran-2-one is sourced from PubChem (CID 54714128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).