methyl 6-methylsulfanylcarbonylpyridine-2-carboxylate

C9H9NO3S — CID 13130839

IUPACmethyl 6-methylsulfanylcarbonylpyridine-2-carboxylate
SMILESCOC(=O)c1cccc(C(=O)SC)n1
InChIInChI=1S/C9H9NO3S/c1-13-8(11)6-4-3-5-7(10-6)9(12)14-2/h3-5H,1-2H3
InChIKeyCGSXJRSUCHVIJN-UHFFFAOYSA-N
MW211.24 g/mol
LogP1.37
Rot. Bonds2

About methyl 6-methylsulfanylcarbonylpyridine-2-carboxylate

methyl 6-methylsulfanylcarbonylpyridine-2-carboxylate (PubChem CID 13130839) has the molecular formula C9H9NO3S and a molecular weight of 211.24 g/mol. Its IUPAC name is methyl 6-methylsulfanylcarbonylpyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-methylsulfanylcarbonylpyridine-2-carboxylate
PubChem CID13130839
Molecular FormulaC9H9NO3S
Molecular Weight211.24 g/mol
Exact Mass211.03
IUPAC Namemethyl 6-methylsulfanylcarbonylpyridine-2-carboxylate
SMILESCOC(=O)c1cccc(C(=O)SC)n1
InChIInChI=1S/C9H9NO3S/c1-13-8(11)6-4-3-5-7(10-6)9(12)14-2/h3-5H,1-2H3
InChIKeyCGSXJRSUCHVIJN-UHFFFAOYSA-N
XLogP1.37
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.24
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-methylsulfanylcarbonylpyridine-2-carboxylate?
The IUPAC name of methyl 6-methylsulfanylcarbonylpyridine-2-carboxylate (CID 13130839) is methyl 6-methylsulfanylcarbonylpyridine-2-carboxylate.
What is the SMILES notation for methyl 6-methylsulfanylcarbonylpyridine-2-carboxylate?
The canonical SMILES for methyl 6-methylsulfanylcarbonylpyridine-2-carboxylate is COC(=O)c1cccc(C(=O)SC)n1.
What is the InChIKey of methyl 6-methylsulfanylcarbonylpyridine-2-carboxylate?
The InChIKey is CGSXJRSUCHVIJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3S/c1-13-8(11)6-4-3-5-7(10-6)9(12)14-2/h3-5H,1-2H3.
What are the key properties of methyl 6-methylsulfanylcarbonylpyridine-2-carboxylate?
methyl 6-methylsulfanylcarbonylpyridine-2-carboxylate has a molecular weight of 211.24 g/mol, XLogP of 1.37, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methylsulfanylcarbonylpyridine-2-carboxylate is sourced from PubChem (CID 13130839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).