4-hydroxy-5-(2-methylphenyl)sulfanyl-2-(phenoxymethyl)-2-phenyl-3H-pyran-6-one

C25H22O4S — CID 54718231

IUPAC4-hydroxy-5-(2-methylphenyl)sulfanyl-2-(phenoxymethyl)-2-phenyl-3H-pyran-6-one
SMILESCc1ccccc1SC1=C(O)CC(COc2ccccc2)(c2ccccc2)OC1=O
InChIInChI=1S/C25H22O4S/c1-18-10-8-9-15-22(18)30-23-21(26)16-25(29-24(23)27,19-11-4-2-5-12-19)17-28-20-13-6-3-7-14-20/h2-15,26H,16-17H2,1H3
InChIKeyBBTXXTDRMRDENE-UHFFFAOYSA-N
MW418.51 g/mol
LogP5.78
Rot. Bonds6

About 4-hydroxy-5-(2-methylphenyl)sulfanyl-2-(phenoxymethyl)-2-phenyl-3H-pyran-6-one

4-hydroxy-5-(2-methylphenyl)sulfanyl-2-(phenoxymethyl)-2-phenyl-3H-pyran-6-one (PubChem CID 54718231) has the molecular formula C25H22O4S and a molecular weight of 418.51 g/mol. Its IUPAC name is 4-hydroxy-5-(2-methylphenyl)sulfanyl-2-(phenoxymethyl)-2-phenyl-3H-pyran-6-one.

Molecular Properties

Compound Name4-hydroxy-5-(2-methylphenyl)sulfanyl-2-(phenoxymethyl)-2-phenyl-3H-pyran-6-one
PubChem CID54718231
Molecular FormulaC25H22O4S
Molecular Weight418.51 g/mol
Exact Mass418.12
IUPAC Name4-hydroxy-5-(2-methylphenyl)sulfanyl-2-(phenoxymethyl)-2-phenyl-3H-pyran-6-one
SMILESCc1ccccc1SC1=C(O)CC(COc2ccccc2)(c2ccccc2)OC1=O
InChIInChI=1S/C25H22O4S/c1-18-10-8-9-15-22(18)30-23-21(26)16-25(29-24(23)27,19-11-4-2-5-12-19)17-28-20-13-6-3-7-14-20/h2-15,26H,16-17H2,1H3
InChIKeyBBTXXTDRMRDENE-UHFFFAOYSA-N
XLogP5.78
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.51
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-(2-methylphenyl)sulfanyl-2-(phenoxymethyl)-2-phenyl-3H-pyran-6-one?
The IUPAC name of 4-hydroxy-5-(2-methylphenyl)sulfanyl-2-(phenoxymethyl)-2-phenyl-3H-pyran-6-one (CID 54718231) is 4-hydroxy-5-(2-methylphenyl)sulfanyl-2-(phenoxymethyl)-2-phenyl-3H-pyran-6-one.
What is the SMILES notation for 4-hydroxy-5-(2-methylphenyl)sulfanyl-2-(phenoxymethyl)-2-phenyl-3H-pyran-6-one?
The canonical SMILES for 4-hydroxy-5-(2-methylphenyl)sulfanyl-2-(phenoxymethyl)-2-phenyl-3H-pyran-6-one is Cc1ccccc1SC1=C(O)CC(COc2ccccc2)(c2ccccc2)OC1=O.
What is the InChIKey of 4-hydroxy-5-(2-methylphenyl)sulfanyl-2-(phenoxymethyl)-2-phenyl-3H-pyran-6-one?
The InChIKey is BBTXXTDRMRDENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22O4S/c1-18-10-8-9-15-22(18)30-23-21(26)16-25(29-24(23)27,19-11-4-2-5-12-19)17-28-20-13-6-3-7-14-20/h2-15,26H,16-17H2,1H3.
What are the key properties of 4-hydroxy-5-(2-methylphenyl)sulfanyl-2-(phenoxymethyl)-2-phenyl-3H-pyran-6-one?
4-hydroxy-5-(2-methylphenyl)sulfanyl-2-(phenoxymethyl)-2-phenyl-3H-pyran-6-one has a molecular weight of 418.51 g/mol, XLogP of 5.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-(2-methylphenyl)sulfanyl-2-(phenoxymethyl)-2-phenyl-3H-pyran-6-one is sourced from PubChem (CID 54718231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).