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

C19H16O3S — CID 54681248

IUPAC3-(2-ethylphenyl)sulfanyl-4-hydroxy-6-phenylpyran-2-one
SMILESCCc1ccccc1Sc1c(O)cc(-c2ccccc2)oc1=O
InChIInChI=1S/C19H16O3S/c1-2-13-8-6-7-11-17(13)23-18-15(20)12-16(22-19(18)21)14-9-4-3-5-10-14/h3-12,20H,2H2,1H3
InChIKeyQODPJXZWRQSLAI-UHFFFAOYSA-N
MW324.40 g/mol
LogP4.73
Rot. Bonds4

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

3-(2-ethylphenyl)sulfanyl-4-hydroxy-6-phenylpyran-2-one (PubChem CID 54681248) has the molecular formula C19H16O3S and a molecular weight of 324.40 g/mol. Its IUPAC name is 3-(2-ethylphenyl)sulfanyl-4-hydroxy-6-phenylpyran-2-one.

Molecular Properties

Compound Name3-(2-ethylphenyl)sulfanyl-4-hydroxy-6-phenylpyran-2-one
PubChem CID54681248
Molecular FormulaC19H16O3S
Molecular Weight324.40 g/mol
Exact Mass324.08
IUPAC Name3-(2-ethylphenyl)sulfanyl-4-hydroxy-6-phenylpyran-2-one
SMILESCCc1ccccc1Sc1c(O)cc(-c2ccccc2)oc1=O
InChIInChI=1S/C19H16O3S/c1-2-13-8-6-7-11-17(13)23-18-15(20)12-16(22-19(18)21)14-9-4-3-5-10-14/h3-12,20H,2H2,1H3
InChIKeyQODPJXZWRQSLAI-UHFFFAOYSA-N
XLogP4.73
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylphenyl)sulfanyl-4-hydroxy-6-phenylpyran-2-one?
The IUPAC name of 3-(2-ethylphenyl)sulfanyl-4-hydroxy-6-phenylpyran-2-one (CID 54681248) is 3-(2-ethylphenyl)sulfanyl-4-hydroxy-6-phenylpyran-2-one.
What is the SMILES notation for 3-(2-ethylphenyl)sulfanyl-4-hydroxy-6-phenylpyran-2-one?
The canonical SMILES for 3-(2-ethylphenyl)sulfanyl-4-hydroxy-6-phenylpyran-2-one is CCc1ccccc1Sc1c(O)cc(-c2ccccc2)oc1=O.
What is the InChIKey of 3-(2-ethylphenyl)sulfanyl-4-hydroxy-6-phenylpyran-2-one?
The InChIKey is QODPJXZWRQSLAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O3S/c1-2-13-8-6-7-11-17(13)23-18-15(20)12-16(22-19(18)21)14-9-4-3-5-10-14/h3-12,20H,2H2,1H3.
What are the key properties of 3-(2-ethylphenyl)sulfanyl-4-hydroxy-6-phenylpyran-2-one?
3-(2-ethylphenyl)sulfanyl-4-hydroxy-6-phenylpyran-2-one has a molecular weight of 324.40 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylphenyl)sulfanyl-4-hydroxy-6-phenylpyran-2-one is sourced from PubChem (CID 54681248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).