5-(2-chlorophenyl)sulfanyl-2-(2-ethoxyphenyl)-4-hydroxy-2,3-dihydropyran-6-one

C19H17ClO4S — CID 118723149

IUPAC5-(2-chlorophenyl)sulfanyl-2-(2-ethoxyphenyl)-4-hydroxy-2,3-dihydropyran-6-one
SMILESCCOc1ccccc1C1CC(O)=C(Sc2ccccc2Cl)C(=O)O1
InChIInChI=1S/C19H17ClO4S/c1-2-23-15-9-5-3-7-12(15)16-11-14(21)18(19(22)24-16)25-17-10-6-4-8-13(17)20/h3-10,16,21H,2,11H2,1H3
InChIKeyDMQLJOBNMGRYLK-UHFFFAOYSA-N
MW376.86 g/mol
LogP5.29
Rot. Bonds5

About 5-(2-chlorophenyl)sulfanyl-2-(2-ethoxyphenyl)-4-hydroxy-2,3-dihydropyran-6-one

5-(2-chlorophenyl)sulfanyl-2-(2-ethoxyphenyl)-4-hydroxy-2,3-dihydropyran-6-one (PubChem CID 118723149) has the molecular formula C19H17ClO4S and a molecular weight of 376.86 g/mol. Its IUPAC name is 5-(2-chlorophenyl)sulfanyl-2-(2-ethoxyphenyl)-4-hydroxy-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name5-(2-chlorophenyl)sulfanyl-2-(2-ethoxyphenyl)-4-hydroxy-2,3-dihydropyran-6-one
PubChem CID118723149
Molecular FormulaC19H17ClO4S
Molecular Weight376.86 g/mol
Exact Mass376.05
IUPAC Name5-(2-chlorophenyl)sulfanyl-2-(2-ethoxyphenyl)-4-hydroxy-2,3-dihydropyran-6-one
SMILESCCOc1ccccc1C1CC(O)=C(Sc2ccccc2Cl)C(=O)O1
InChIInChI=1S/C19H17ClO4S/c1-2-23-15-9-5-3-7-12(15)16-11-14(21)18(19(22)24-16)25-17-10-6-4-8-13(17)20/h3-10,16,21H,2,11H2,1H3
InChIKeyDMQLJOBNMGRYLK-UHFFFAOYSA-N
XLogP5.29
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.86
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)sulfanyl-2-(2-ethoxyphenyl)-4-hydroxy-2,3-dihydropyran-6-one?
The IUPAC name of 5-(2-chlorophenyl)sulfanyl-2-(2-ethoxyphenyl)-4-hydroxy-2,3-dihydropyran-6-one (CID 118723149) is 5-(2-chlorophenyl)sulfanyl-2-(2-ethoxyphenyl)-4-hydroxy-2,3-dihydropyran-6-one.
What is the SMILES notation for 5-(2-chlorophenyl)sulfanyl-2-(2-ethoxyphenyl)-4-hydroxy-2,3-dihydropyran-6-one?
The canonical SMILES for 5-(2-chlorophenyl)sulfanyl-2-(2-ethoxyphenyl)-4-hydroxy-2,3-dihydropyran-6-one is CCOc1ccccc1C1CC(O)=C(Sc2ccccc2Cl)C(=O)O1.
What is the InChIKey of 5-(2-chlorophenyl)sulfanyl-2-(2-ethoxyphenyl)-4-hydroxy-2,3-dihydropyran-6-one?
The InChIKey is DMQLJOBNMGRYLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClO4S/c1-2-23-15-9-5-3-7-12(15)16-11-14(21)18(19(22)24-16)25-17-10-6-4-8-13(17)20/h3-10,16,21H,2,11H2,1H3.
What are the key properties of 5-(2-chlorophenyl)sulfanyl-2-(2-ethoxyphenyl)-4-hydroxy-2,3-dihydropyran-6-one?
5-(2-chlorophenyl)sulfanyl-2-(2-ethoxyphenyl)-4-hydroxy-2,3-dihydropyran-6-one has a molecular weight of 376.86 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)sulfanyl-2-(2-ethoxyphenyl)-4-hydroxy-2,3-dihydropyran-6-one is sourced from PubChem (CID 118723149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).