3-cyano-6-(dimethoxymethyl)-5-methoxycarbonylpyridine-2-thiolate

C11H11N2O4S- — CID 6927268

IUPAC3-cyano-6-(dimethoxymethyl)-5-methoxycarbonylpyridine-2-thiolate
SMILESCOC(=O)c1cc(C#N)c([S-])nc1C(OC)OC
InChIInChI=1S/C11H12N2O4S/c1-15-10(14)7-4-6(5-12)9(18)13-8(7)11(16-2)17-3/h4,11H,1-3H3,(H,13,18)/p-1
InChIKeyYBUSLWAUDLOCIR-UHFFFAOYSA-M
MW267.29 g/mol
LogP0.94
Rot. Bonds4

About 3-cyano-6-(dimethoxymethyl)-5-methoxycarbonylpyridine-2-thiolate

3-cyano-6-(dimethoxymethyl)-5-methoxycarbonylpyridine-2-thiolate (PubChem CID 6927268) has the molecular formula C11H11N2O4S- and a molecular weight of 267.29 g/mol. Its IUPAC name is 3-cyano-6-(dimethoxymethyl)-5-methoxycarbonylpyridine-2-thiolate.

Molecular Properties

Compound Name3-cyano-6-(dimethoxymethyl)-5-methoxycarbonylpyridine-2-thiolate
PubChem CID6927268
Molecular FormulaC11H11N2O4S-
Molecular Weight267.29 g/mol
Exact Mass267.04
IUPAC Name3-cyano-6-(dimethoxymethyl)-5-methoxycarbonylpyridine-2-thiolate
SMILESCOC(=O)c1cc(C#N)c([S-])nc1C(OC)OC
InChIInChI=1S/C11H12N2O4S/c1-15-10(14)7-4-6(5-12)9(18)13-8(7)11(16-2)17-3/h4,11H,1-3H3,(H,13,18)/p-1
InChIKeyYBUSLWAUDLOCIR-UHFFFAOYSA-M
XLogP0.94
TPSA81.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-6-(dimethoxymethyl)-5-methoxycarbonylpyridine-2-thiolate?
The IUPAC name of 3-cyano-6-(dimethoxymethyl)-5-methoxycarbonylpyridine-2-thiolate (CID 6927268) is 3-cyano-6-(dimethoxymethyl)-5-methoxycarbonylpyridine-2-thiolate.
What is the SMILES notation for 3-cyano-6-(dimethoxymethyl)-5-methoxycarbonylpyridine-2-thiolate?
The canonical SMILES for 3-cyano-6-(dimethoxymethyl)-5-methoxycarbonylpyridine-2-thiolate is COC(=O)c1cc(C#N)c([S-])nc1C(OC)OC.
What is the InChIKey of 3-cyano-6-(dimethoxymethyl)-5-methoxycarbonylpyridine-2-thiolate?
The InChIKey is YBUSLWAUDLOCIR-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H12N2O4S/c1-15-10(14)7-4-6(5-12)9(18)13-8(7)11(16-2)17-3/h4,11H,1-3H3,(H,13,18)/p-1.
What are the key properties of 3-cyano-6-(dimethoxymethyl)-5-methoxycarbonylpyridine-2-thiolate?
3-cyano-6-(dimethoxymethyl)-5-methoxycarbonylpyridine-2-thiolate has a molecular weight of 267.29 g/mol, XLogP of 0.94, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-6-(dimethoxymethyl)-5-methoxycarbonylpyridine-2-thiolate is sourced from PubChem (CID 6927268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).