4-hydroxy-3-(2-methylphenyl)sulfanyl-6-phenylpyran-2-one

C18H14O3S — CID 54681423

IUPAC4-hydroxy-3-(2-methylphenyl)sulfanyl-6-phenylpyran-2-one
SMILESCc1ccccc1Sc1c(O)cc(-c2ccccc2)oc1=O
InChIInChI=1S/C18H14O3S/c1-12-7-5-6-10-16(12)22-17-14(19)11-15(21-18(17)20)13-8-3-2-4-9-13/h2-11,19H,1H3
InChIKeyQOMZDTQJJCIQCR-UHFFFAOYSA-N
MW310.37 g/mol
LogP4.47
Rot. Bonds3

About 4-hydroxy-3-(2-methylphenyl)sulfanyl-6-phenylpyran-2-one

4-hydroxy-3-(2-methylphenyl)sulfanyl-6-phenylpyran-2-one (PubChem CID 54681423) has the molecular formula C18H14O3S and a molecular weight of 310.37 g/mol. Its IUPAC name is 4-hydroxy-3-(2-methylphenyl)sulfanyl-6-phenylpyran-2-one.

Molecular Properties

Compound Name4-hydroxy-3-(2-methylphenyl)sulfanyl-6-phenylpyran-2-one
PubChem CID54681423
Molecular FormulaC18H14O3S
Molecular Weight310.37 g/mol
Exact Mass310.07
IUPAC Name4-hydroxy-3-(2-methylphenyl)sulfanyl-6-phenylpyran-2-one
SMILESCc1ccccc1Sc1c(O)cc(-c2ccccc2)oc1=O
InChIInChI=1S/C18H14O3S/c1-12-7-5-6-10-16(12)22-17-14(19)11-15(21-18(17)20)13-8-3-2-4-9-13/h2-11,19H,1H3
InChIKeyQOMZDTQJJCIQCR-UHFFFAOYSA-N
XLogP4.47
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(2-methylphenyl)sulfanyl-6-phenylpyran-2-one?
The IUPAC name of 4-hydroxy-3-(2-methylphenyl)sulfanyl-6-phenylpyran-2-one (CID 54681423) is 4-hydroxy-3-(2-methylphenyl)sulfanyl-6-phenylpyran-2-one.
What is the SMILES notation for 4-hydroxy-3-(2-methylphenyl)sulfanyl-6-phenylpyran-2-one?
The canonical SMILES for 4-hydroxy-3-(2-methylphenyl)sulfanyl-6-phenylpyran-2-one is Cc1ccccc1Sc1c(O)cc(-c2ccccc2)oc1=O.
What is the InChIKey of 4-hydroxy-3-(2-methylphenyl)sulfanyl-6-phenylpyran-2-one?
The InChIKey is QOMZDTQJJCIQCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O3S/c1-12-7-5-6-10-16(12)22-17-14(19)11-15(21-18(17)20)13-8-3-2-4-9-13/h2-11,19H,1H3.
What are the key properties of 4-hydroxy-3-(2-methylphenyl)sulfanyl-6-phenylpyran-2-one?
4-hydroxy-3-(2-methylphenyl)sulfanyl-6-phenylpyran-2-one has a molecular weight of 310.37 g/mol, XLogP of 4.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(2-methylphenyl)sulfanyl-6-phenylpyran-2-one is sourced from PubChem (CID 54681423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).