6-(3-chlorophenyl)-4-hydroxy-3-(4-phenylbutylsulfanyl)pyran-2-one

C21H19ClO3S — CID 54681276

IUPAC6-(3-chlorophenyl)-4-hydroxy-3-(4-phenylbutylsulfanyl)pyran-2-one
SMILESO=c1oc(-c2cccc(Cl)c2)cc(O)c1SCCCCc1ccccc1
InChIInChI=1S/C21H19ClO3S/c22-17-11-6-10-16(13-17)19-14-18(23)20(21(24)25-19)26-12-5-4-9-15-7-2-1-3-8-15/h1-3,6-8,10-11,13-14,23H,4-5,9,12H2
InChIKeyAWRMBBAPWAFROS-UHFFFAOYSA-N
MW386.90 g/mol
LogP5.78
Rot. Bonds7

About 6-(3-chlorophenyl)-4-hydroxy-3-(4-phenylbutylsulfanyl)pyran-2-one

6-(3-chlorophenyl)-4-hydroxy-3-(4-phenylbutylsulfanyl)pyran-2-one (PubChem CID 54681276) has the molecular formula C21H19ClO3S and a molecular weight of 386.90 g/mol. Its IUPAC name is 6-(3-chlorophenyl)-4-hydroxy-3-(4-phenylbutylsulfanyl)pyran-2-one.

Molecular Properties

Compound Name6-(3-chlorophenyl)-4-hydroxy-3-(4-phenylbutylsulfanyl)pyran-2-one
PubChem CID54681276
Molecular FormulaC21H19ClO3S
Molecular Weight386.90 g/mol
Exact Mass386.07
IUPAC Name6-(3-chlorophenyl)-4-hydroxy-3-(4-phenylbutylsulfanyl)pyran-2-one
SMILESO=c1oc(-c2cccc(Cl)c2)cc(O)c1SCCCCc1ccccc1
InChIInChI=1S/C21H19ClO3S/c22-17-11-6-10-16(13-17)19-14-18(23)20(21(24)25-19)26-12-5-4-9-15-7-2-1-3-8-15/h1-3,6-8,10-11,13-14,23H,4-5,9,12H2
InChIKeyAWRMBBAPWAFROS-UHFFFAOYSA-N
XLogP5.78
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.90
LogP ≤ 55.78
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-3-(2-phenylethylsulfanyl)-6-pyridin-4-ylpyran-2-one
CID 54681481
3-(2-tert-butylphenyl)sulfanyl-6-(3-chlorophenyl)-4-hydroxypyran-2-one
CID 54690965
4-hydroxy-6-(2-phenylethyl)-3-(2-phenylethylsulfanyl)pyran-2-one
CID 70071089
methyl 2-[[3-[4-hydroxy-6-oxo-5-(2-phenylethylsulfanyl)pyran-2-yl]phenoxy]methyl]benzoate
CID 54710562
6-(1,4-benzodioxin-6-yl)-3-benzylsulfanyl-4-hydroxypyran-2-one
CID 54690969
4-hydroxy-3-phenacylsulfanyl-6-phenylpyran-2-one
CID 54681232
4-[[2-[4-hydroxy-6-oxo-5-(2-phenylethylsulfanyl)pyran-2-yl]phenoxy]methyl]benzoic acid
CID 54737104
2-(3-chlorophenyl)-5,7-dihydroxychromen-4-one
CID 5480905
4-hydroxy-6-(4-phenylbutyl)-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one
CID 67755432
N-[[5-(3-chlorophenyl)furan-2-yl]methyl]-2-phenylethanamine;hydrochloride
CID 17332170
5-chloro-2-(4-phenylbutylsulfanyl)aniline
CID 114333786
3-[3-(3-chlorophenyl)-6-oxopyridazin-1-yl]-N-(3-phenylpropyl)propanamide
CID 51366175

Frequently Asked Questions

What is the IUPAC name of 6-(3-chlorophenyl)-4-hydroxy-3-(4-phenylbutylsulfanyl)pyran-2-one?
The IUPAC name of 6-(3-chlorophenyl)-4-hydroxy-3-(4-phenylbutylsulfanyl)pyran-2-one (CID 54681276) is 6-(3-chlorophenyl)-4-hydroxy-3-(4-phenylbutylsulfanyl)pyran-2-one.
What is the SMILES notation for 6-(3-chlorophenyl)-4-hydroxy-3-(4-phenylbutylsulfanyl)pyran-2-one?
The canonical SMILES for 6-(3-chlorophenyl)-4-hydroxy-3-(4-phenylbutylsulfanyl)pyran-2-one is O=c1oc(-c2cccc(Cl)c2)cc(O)c1SCCCCc1ccccc1.
What is the InChIKey of 6-(3-chlorophenyl)-4-hydroxy-3-(4-phenylbutylsulfanyl)pyran-2-one?
The InChIKey is AWRMBBAPWAFROS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClO3S/c22-17-11-6-10-16(13-17)19-14-18(23)20(21(24)25-19)26-12-5-4-9-15-7-2-1-3-8-15/h1-3,6-8,10-11,13-14,23H,4-5,9,12H2.
What are the key properties of 6-(3-chlorophenyl)-4-hydroxy-3-(4-phenylbutylsulfanyl)pyran-2-one?
6-(3-chlorophenyl)-4-hydroxy-3-(4-phenylbutylsulfanyl)pyran-2-one has a molecular weight of 386.90 g/mol, XLogP of 5.78, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chlorophenyl)-4-hydroxy-3-(4-phenylbutylsulfanyl)pyran-2-one is sourced from PubChem (CID 54681276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).