4-hydroxy-6-(4-phenylbutyl)-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one

C24H26O3S — CID 67755432

IUPAC4-hydroxy-6-(4-phenylbutyl)-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one
SMILESCC(C)c1ccccc1Sc1c(O)cc(CCCCc2ccccc2)oc1=O
InChIInChI=1S/C24H26O3S/c1-17(2)20-14-8-9-15-22(20)28-23-21(25)16-19(27-24(23)26)13-7-6-12-18-10-4-3-5-11-18/h3-5,8-11,14-17,25H,6-7,12-13H2,1-2H3
InChIKeySUSZKYMTEDWVCB-UHFFFAOYSA-N
MW394.54 g/mol
LogP6.19
Rot. Bonds8

About 4-hydroxy-6-(4-phenylbutyl)-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one

4-hydroxy-6-(4-phenylbutyl)-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one (PubChem CID 67755432) has the molecular formula C24H26O3S and a molecular weight of 394.54 g/mol. Its IUPAC name is 4-hydroxy-6-(4-phenylbutyl)-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one.

Molecular Properties

Compound Name4-hydroxy-6-(4-phenylbutyl)-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one
PubChem CID67755432
Molecular FormulaC24H26O3S
Molecular Weight394.54 g/mol
Exact Mass394.16
IUPAC Name4-hydroxy-6-(4-phenylbutyl)-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one
SMILESCC(C)c1ccccc1Sc1c(O)cc(CCCCc2ccccc2)oc1=O
InChIInChI=1S/C24H26O3S/c1-17(2)20-14-8-9-15-22(20)28-23-21(25)16-19(27-24(23)26)13-7-6-12-18-10-4-3-5-11-18/h3-5,8-11,14-17,25H,6-7,12-13H2,1-2H3
InChIKeySUSZKYMTEDWVCB-UHFFFAOYSA-N
XLogP6.19
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 ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-6-(2-phenylethyl)-3-(2-phenylethylsulfanyl)pyran-2-one
CID 70071089
8-hydroxy-3-(12-phenyldodecyl)isochromen-1-one
CID 14655086
2-[3-[4-hydroxy-6-oxo-5-(2-propan-2-ylphenyl)sulfanylpyran-2-yl]phenoxy]acetamide
CID 54681287
3-(N-cyclopropylanilino)-4-hydroxy-6-(4-phenylbutyl)pyran-2-one
CID 67755093
6-(3-chlorophenyl)-4-hydroxy-3-(4-phenylbutylsulfanyl)pyran-2-one
CID 54681276
4-hydroxy-3-(2-phenylethylsulfanyl)-6-pyridin-4-ylpyran-2-one
CID 54681481
3-(1,2-diphenylethyl)-4-hydroxy-6-(2-phenylethyl)pyran-2-one
CID 57299730
4-methyl-6-(3-phenylpropyl)-3-[(3S,5S)-3,4,5-trimethylpiperazine-1-carbonyl]pyran-2-one
CID 170508486
1-benzylsulfanyl-2-propan-2-ylbenzene
CID 54415712
2-(3-phenylpropyl)cyclohepta[b]furan-8-one
CID 11065320
4-methyl-N-[2-(2-methylpropanoylamino)ethyl]-2-oxo-6-(3-phenylpropyl)pyran-3-carboxamide
CID 170502781
4-(2-phenylethyl)-6-propan-2-ylbenzene-1,3-diol
CID 146343347

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-(4-phenylbutyl)-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one?
The IUPAC name of 4-hydroxy-6-(4-phenylbutyl)-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one (CID 67755432) is 4-hydroxy-6-(4-phenylbutyl)-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one.
What is the SMILES notation for 4-hydroxy-6-(4-phenylbutyl)-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one?
The canonical SMILES for 4-hydroxy-6-(4-phenylbutyl)-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one is CC(C)c1ccccc1Sc1c(O)cc(CCCCc2ccccc2)oc1=O.
What is the InChIKey of 4-hydroxy-6-(4-phenylbutyl)-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one?
The InChIKey is SUSZKYMTEDWVCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O3S/c1-17(2)20-14-8-9-15-22(20)28-23-21(25)16-19(27-24(23)26)13-7-6-12-18-10-4-3-5-11-18/h3-5,8-11,14-17,25H,6-7,12-13H2,1-2H3.
What are the key properties of 4-hydroxy-6-(4-phenylbutyl)-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one?
4-hydroxy-6-(4-phenylbutyl)-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one has a molecular weight of 394.54 g/mol, XLogP of 6.19, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-(4-phenylbutyl)-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one is sourced from PubChem (CID 67755432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).