3-[cyclohexylsulfanyl(phenyl)methyl]-4-hydroxy-6-phenylpyran-2-one

C24H24O3S — CID 54689045

IUPAC3-[cyclohexylsulfanyl(phenyl)methyl]-4-hydroxy-6-phenylpyran-2-one
SMILESO=c1oc(-c2ccccc2)cc(O)c1C(SC1CCCCC1)c1ccccc1
InChIInChI=1S/C24H24O3S/c25-20-16-21(17-10-4-1-5-11-17)27-24(26)22(20)23(18-12-6-2-7-13-18)28-19-14-8-3-9-15-19/h1-2,4-7,10-13,16,19,23,25H,3,8-9,14-15H2
InChIKeyALLQSRTWINEASI-UHFFFAOYSA-N
MW392.52 g/mol
LogP6.17
Rot. Bonds5

About 3-[cyclohexylsulfanyl(phenyl)methyl]-4-hydroxy-6-phenylpyran-2-one

3-[cyclohexylsulfanyl(phenyl)methyl]-4-hydroxy-6-phenylpyran-2-one (PubChem CID 54689045) has the molecular formula C24H24O3S and a molecular weight of 392.52 g/mol. Its IUPAC name is 3-[cyclohexylsulfanyl(phenyl)methyl]-4-hydroxy-6-phenylpyran-2-one.

Molecular Properties

Compound Name3-[cyclohexylsulfanyl(phenyl)methyl]-4-hydroxy-6-phenylpyran-2-one
PubChem CID54689045
Molecular FormulaC24H24O3S
Molecular Weight392.52 g/mol
Exact Mass392.14
IUPAC Name3-[cyclohexylsulfanyl(phenyl)methyl]-4-hydroxy-6-phenylpyran-2-one
SMILESO=c1oc(-c2ccccc2)cc(O)c1C(SC1CCCCC1)c1ccccc1
InChIInChI=1S/C24H24O3S/c25-20-16-21(17-10-4-1-5-11-17)27-24(26)22(20)23(18-12-6-2-7-13-18)28-19-14-8-3-9-15-19/h1-2,4-7,10-13,16,19,23,25H,3,8-9,14-15H2
InChIKeyALLQSRTWINEASI-UHFFFAOYSA-N
XLogP6.17
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.52
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[cyclohexylsulfanyl(phenyl)methyl]-4-hydroxy-6-phenylpyran-2-one?
The IUPAC name of 3-[cyclohexylsulfanyl(phenyl)methyl]-4-hydroxy-6-phenylpyran-2-one (CID 54689045) is 3-[cyclohexylsulfanyl(phenyl)methyl]-4-hydroxy-6-phenylpyran-2-one.
What is the SMILES notation for 3-[cyclohexylsulfanyl(phenyl)methyl]-4-hydroxy-6-phenylpyran-2-one?
The canonical SMILES for 3-[cyclohexylsulfanyl(phenyl)methyl]-4-hydroxy-6-phenylpyran-2-one is O=c1oc(-c2ccccc2)cc(O)c1C(SC1CCCCC1)c1ccccc1.
What is the InChIKey of 3-[cyclohexylsulfanyl(phenyl)methyl]-4-hydroxy-6-phenylpyran-2-one?
The InChIKey is ALLQSRTWINEASI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24O3S/c25-20-16-21(17-10-4-1-5-11-17)27-24(26)22(20)23(18-12-6-2-7-13-18)28-19-14-8-3-9-15-19/h1-2,4-7,10-13,16,19,23,25H,3,8-9,14-15H2.
What are the key properties of 3-[cyclohexylsulfanyl(phenyl)methyl]-4-hydroxy-6-phenylpyran-2-one?
3-[cyclohexylsulfanyl(phenyl)methyl]-4-hydroxy-6-phenylpyran-2-one has a molecular weight of 392.52 g/mol, XLogP of 6.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclohexylsulfanyl(phenyl)methyl]-4-hydroxy-6-phenylpyran-2-one is sourced from PubChem (CID 54689045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).