methyl 4-methylsulfanyl-2-oxo-6-phenylpyran-3-carboxylate

C14H12O4S — CID 14000272

IUPACmethyl 4-methylsulfanyl-2-oxo-6-phenylpyran-3-carboxylate
SMILESCOC(=O)c1c(SC)cc(-c2ccccc2)oc1=O
InChIInChI=1S/C14H12O4S/c1-17-13(15)12-11(19-2)8-10(18-14(12)16)9-6-4-3-5-7-9/h3-8H,1-2H3
InChIKeyZIWJFEYENPQMOD-UHFFFAOYSA-N
MW276.31 g/mol
LogP2.82
Rot. Bonds3

About methyl 4-methylsulfanyl-2-oxo-6-phenylpyran-3-carboxylate

methyl 4-methylsulfanyl-2-oxo-6-phenylpyran-3-carboxylate (PubChem CID 14000272) has the molecular formula C14H12O4S and a molecular weight of 276.31 g/mol. Its IUPAC name is methyl 4-methylsulfanyl-2-oxo-6-phenylpyran-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-methylsulfanyl-2-oxo-6-phenylpyran-3-carboxylate
PubChem CID14000272
Molecular FormulaC14H12O4S
Molecular Weight276.31 g/mol
Exact Mass276.05
IUPAC Namemethyl 4-methylsulfanyl-2-oxo-6-phenylpyran-3-carboxylate
SMILESCOC(=O)c1c(SC)cc(-c2ccccc2)oc1=O
InChIInChI=1S/C14H12O4S/c1-17-13(15)12-11(19-2)8-10(18-14(12)16)9-6-4-3-5-7-9/h3-8H,1-2H3
InChIKeyZIWJFEYENPQMOD-UHFFFAOYSA-N
XLogP2.82
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methylsulfanyl-2-oxo-6-phenylpyran-3-carboxylate?
The IUPAC name of methyl 4-methylsulfanyl-2-oxo-6-phenylpyran-3-carboxylate (CID 14000272) is methyl 4-methylsulfanyl-2-oxo-6-phenylpyran-3-carboxylate.
What is the SMILES notation for methyl 4-methylsulfanyl-2-oxo-6-phenylpyran-3-carboxylate?
The canonical SMILES for methyl 4-methylsulfanyl-2-oxo-6-phenylpyran-3-carboxylate is COC(=O)c1c(SC)cc(-c2ccccc2)oc1=O.
What is the InChIKey of methyl 4-methylsulfanyl-2-oxo-6-phenylpyran-3-carboxylate?
The InChIKey is ZIWJFEYENPQMOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O4S/c1-17-13(15)12-11(19-2)8-10(18-14(12)16)9-6-4-3-5-7-9/h3-8H,1-2H3.
What are the key properties of methyl 4-methylsulfanyl-2-oxo-6-phenylpyran-3-carboxylate?
methyl 4-methylsulfanyl-2-oxo-6-phenylpyran-3-carboxylate has a molecular weight of 276.31 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methylsulfanyl-2-oxo-6-phenylpyran-3-carboxylate is sourced from PubChem (CID 14000272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).