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

C23H26O3S — CID 54684568

IUPAC5-benzylsulfanyl-4-hydroxy-2-pentyl-2-phenyl-3H-pyran-6-one
SMILESCCCCCC1(c2ccccc2)CC(O)=C(SCc2ccccc2)C(=O)O1
InChIInChI=1S/C23H26O3S/c1-2-3-10-15-23(19-13-8-5-9-14-19)16-20(24)21(22(25)26-23)27-17-18-11-6-4-7-12-18/h4-9,11-14,24H,2-3,10,15-17H2,1H3
InChIKeyIHOZELLTVXJJDI-UHFFFAOYSA-N
MW382.53 g/mol
LogP6.11
Rot. Bonds8

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

5-benzylsulfanyl-4-hydroxy-2-pentyl-2-phenyl-3H-pyran-6-one (PubChem CID 54684568) has the molecular formula C23H26O3S and a molecular weight of 382.53 g/mol. Its IUPAC name is 5-benzylsulfanyl-4-hydroxy-2-pentyl-2-phenyl-3H-pyran-6-one.

Molecular Properties

Compound Name5-benzylsulfanyl-4-hydroxy-2-pentyl-2-phenyl-3H-pyran-6-one
PubChem CID54684568
Molecular FormulaC23H26O3S
Molecular Weight382.53 g/mol
Exact Mass382.16
IUPAC Name5-benzylsulfanyl-4-hydroxy-2-pentyl-2-phenyl-3H-pyran-6-one
SMILESCCCCCC1(c2ccccc2)CC(O)=C(SCc2ccccc2)C(=O)O1
InChIInChI=1S/C23H26O3S/c1-2-3-10-15-23(19-13-8-5-9-14-19)16-20(24)21(22(25)26-23)27-17-18-11-6-4-7-12-18/h4-9,11-14,24H,2-3,10,15-17H2,1H3
InChIKeyIHOZELLTVXJJDI-UHFFFAOYSA-N
XLogP6.11
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.53
LogP ≤ 56.11
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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Frequently Asked Questions

What is the IUPAC name of 5-benzylsulfanyl-4-hydroxy-2-pentyl-2-phenyl-3H-pyran-6-one?
The IUPAC name of 5-benzylsulfanyl-4-hydroxy-2-pentyl-2-phenyl-3H-pyran-6-one (CID 54684568) is 5-benzylsulfanyl-4-hydroxy-2-pentyl-2-phenyl-3H-pyran-6-one.
What is the SMILES notation for 5-benzylsulfanyl-4-hydroxy-2-pentyl-2-phenyl-3H-pyran-6-one?
The canonical SMILES for 5-benzylsulfanyl-4-hydroxy-2-pentyl-2-phenyl-3H-pyran-6-one is CCCCCC1(c2ccccc2)CC(O)=C(SCc2ccccc2)C(=O)O1.
What is the InChIKey of 5-benzylsulfanyl-4-hydroxy-2-pentyl-2-phenyl-3H-pyran-6-one?
The InChIKey is IHOZELLTVXJJDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O3S/c1-2-3-10-15-23(19-13-8-5-9-14-19)16-20(24)21(22(25)26-23)27-17-18-11-6-4-7-12-18/h4-9,11-14,24H,2-3,10,15-17H2,1H3.
What are the key properties of 5-benzylsulfanyl-4-hydroxy-2-pentyl-2-phenyl-3H-pyran-6-one?
5-benzylsulfanyl-4-hydroxy-2-pentyl-2-phenyl-3H-pyran-6-one has a molecular weight of 382.53 g/mol, XLogP of 6.11, 8 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-pentyl-2-phenyl-3H-pyran-6-one is sourced from PubChem (CID 54684568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).