5-benzylsulfanyl-4-hydroxy-2-phenyl-2-propyl-3H-pyran-6-one

C21H22O3S — CID 54688985

IUPAC5-benzylsulfanyl-4-hydroxy-2-phenyl-2-propyl-3H-pyran-6-one
SMILESCCCC1(c2ccccc2)CC(O)=C(SCc2ccccc2)C(=O)O1
InChIInChI=1S/C21H22O3S/c1-2-13-21(17-11-7-4-8-12-17)14-18(22)19(20(23)24-21)25-15-16-9-5-3-6-10-16/h3-12,22H,2,13-15H2,1H3
InChIKeyKBUFUWYZZGSWCK-UHFFFAOYSA-N
MW354.47 g/mol
LogP5.33
Rot. Bonds6

About 5-benzylsulfanyl-4-hydroxy-2-phenyl-2-propyl-3H-pyran-6-one

5-benzylsulfanyl-4-hydroxy-2-phenyl-2-propyl-3H-pyran-6-one (PubChem CID 54688985) has the molecular formula C21H22O3S and a molecular weight of 354.47 g/mol. Its IUPAC name is 5-benzylsulfanyl-4-hydroxy-2-phenyl-2-propyl-3H-pyran-6-one.

Molecular Properties

Compound Name5-benzylsulfanyl-4-hydroxy-2-phenyl-2-propyl-3H-pyran-6-one
PubChem CID54688985
Molecular FormulaC21H22O3S
Molecular Weight354.47 g/mol
Exact Mass354.13
IUPAC Name5-benzylsulfanyl-4-hydroxy-2-phenyl-2-propyl-3H-pyran-6-one
SMILESCCCC1(c2ccccc2)CC(O)=C(SCc2ccccc2)C(=O)O1
InChIInChI=1S/C21H22O3S/c1-2-13-21(17-11-7-4-8-12-17)14-18(22)19(20(23)24-21)25-15-16-9-5-3-6-10-16/h3-12,22H,2,13-15H2,1H3
InChIKeyKBUFUWYZZGSWCK-UHFFFAOYSA-N
XLogP5.33
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.47
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-benzylsulfanyl-4-hydroxy-2-phenyl-2-propyl-3H-pyran-6-one?
The IUPAC name of 5-benzylsulfanyl-4-hydroxy-2-phenyl-2-propyl-3H-pyran-6-one (CID 54688985) is 5-benzylsulfanyl-4-hydroxy-2-phenyl-2-propyl-3H-pyran-6-one.
What is the SMILES notation for 5-benzylsulfanyl-4-hydroxy-2-phenyl-2-propyl-3H-pyran-6-one?
The canonical SMILES for 5-benzylsulfanyl-4-hydroxy-2-phenyl-2-propyl-3H-pyran-6-one is CCCC1(c2ccccc2)CC(O)=C(SCc2ccccc2)C(=O)O1.
What is the InChIKey of 5-benzylsulfanyl-4-hydroxy-2-phenyl-2-propyl-3H-pyran-6-one?
The InChIKey is KBUFUWYZZGSWCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O3S/c1-2-13-21(17-11-7-4-8-12-17)14-18(22)19(20(23)24-21)25-15-16-9-5-3-6-10-16/h3-12,22H,2,13-15H2,1H3.
What are the key properties of 5-benzylsulfanyl-4-hydroxy-2-phenyl-2-propyl-3H-pyran-6-one?
5-benzylsulfanyl-4-hydroxy-2-phenyl-2-propyl-3H-pyran-6-one has a molecular weight of 354.47 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzylsulfanyl-4-hydroxy-2-phenyl-2-propyl-3H-pyran-6-one is sourced from PubChem (CID 54688985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).