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

C22H24O3S — CID 54688987

IUPAC5-benzylsulfanyl-2-butyl-4-hydroxy-2-phenyl-3H-pyran-6-one
SMILESCCCCC1(c2ccccc2)CC(O)=C(SCc2ccccc2)C(=O)O1
InChIInChI=1S/C22H24O3S/c1-2-3-14-22(18-12-8-5-9-13-18)15-19(23)20(21(24)25-22)26-16-17-10-6-4-7-11-17/h4-13,23H,2-3,14-16H2,1H3
InChIKeyXBBGCOGMPITCSJ-UHFFFAOYSA-N
MW368.50 g/mol
LogP5.72
Rot. Bonds7

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

5-benzylsulfanyl-2-butyl-4-hydroxy-2-phenyl-3H-pyran-6-one (PubChem CID 54688987) has the molecular formula C22H24O3S and a molecular weight of 368.50 g/mol. Its IUPAC name is 5-benzylsulfanyl-2-butyl-4-hydroxy-2-phenyl-3H-pyran-6-one.

Molecular Properties

Compound Name5-benzylsulfanyl-2-butyl-4-hydroxy-2-phenyl-3H-pyran-6-one
PubChem CID54688987
Molecular FormulaC22H24O3S
Molecular Weight368.50 g/mol
Exact Mass368.14
IUPAC Name5-benzylsulfanyl-2-butyl-4-hydroxy-2-phenyl-3H-pyran-6-one
SMILESCCCCC1(c2ccccc2)CC(O)=C(SCc2ccccc2)C(=O)O1
InChIInChI=1S/C22H24O3S/c1-2-3-14-22(18-12-8-5-9-13-18)15-19(23)20(21(24)25-22)26-16-17-10-6-4-7-11-17/h4-13,23H,2-3,14-16H2,1H3
InChIKeyXBBGCOGMPITCSJ-UHFFFAOYSA-N
XLogP5.72
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.50
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-benzylsulfanyl-2-butyl-4-hydroxy-2-phenyl-3H-pyran-6-one?
The IUPAC name of 5-benzylsulfanyl-2-butyl-4-hydroxy-2-phenyl-3H-pyran-6-one (CID 54688987) is 5-benzylsulfanyl-2-butyl-4-hydroxy-2-phenyl-3H-pyran-6-one.
What is the SMILES notation for 5-benzylsulfanyl-2-butyl-4-hydroxy-2-phenyl-3H-pyran-6-one?
The canonical SMILES for 5-benzylsulfanyl-2-butyl-4-hydroxy-2-phenyl-3H-pyran-6-one is CCCCC1(c2ccccc2)CC(O)=C(SCc2ccccc2)C(=O)O1.
What is the InChIKey of 5-benzylsulfanyl-2-butyl-4-hydroxy-2-phenyl-3H-pyran-6-one?
The InChIKey is XBBGCOGMPITCSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O3S/c1-2-3-14-22(18-12-8-5-9-13-18)15-19(23)20(21(24)25-22)26-16-17-10-6-4-7-11-17/h4-13,23H,2-3,14-16H2,1H3.
What are the key properties of 5-benzylsulfanyl-2-butyl-4-hydroxy-2-phenyl-3H-pyran-6-one?
5-benzylsulfanyl-2-butyl-4-hydroxy-2-phenyl-3H-pyran-6-one has a molecular weight of 368.50 g/mol, XLogP of 5.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzylsulfanyl-2-butyl-4-hydroxy-2-phenyl-3H-pyran-6-one is sourced from PubChem (CID 54688987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).