ethyl 2-cyano-3-sulfanylpyridine-4-carboxylate

C9H8N2O2S — CID 130775364

IUPACethyl 2-cyano-3-sulfanylpyridine-4-carboxylate
SMILESCCOC(=O)c1ccnc(C#N)c1S
InChIInChI=1S/C9H8N2O2S/c1-2-13-9(12)6-3-4-11-7(5-10)8(6)14/h3-4,14H,2H2,1H3
InChIKeyYUEDTQLOFJCHQY-UHFFFAOYSA-N
MW208.24 g/mol
LogP1.42
Rot. Bonds2

About ethyl 2-cyano-3-sulfanylpyridine-4-carboxylate

ethyl 2-cyano-3-sulfanylpyridine-4-carboxylate (PubChem CID 130775364) has the molecular formula C9H8N2O2S and a molecular weight of 208.24 g/mol. Its IUPAC name is ethyl 2-cyano-3-sulfanylpyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-cyano-3-sulfanylpyridine-4-carboxylate
PubChem CID130775364
Molecular FormulaC9H8N2O2S
Molecular Weight208.24 g/mol
Exact Mass208.03
IUPAC Nameethyl 2-cyano-3-sulfanylpyridine-4-carboxylate
SMILESCCOC(=O)c1ccnc(C#N)c1S
InChIInChI=1S/C9H8N2O2S/c1-2-13-9(12)6-3-4-11-7(5-10)8(6)14/h3-4,14H,2H2,1H3
InChIKeyYUEDTQLOFJCHQY-UHFFFAOYSA-N
XLogP1.42
TPSA62.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.24
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

methyl 2-cyano-3-sulfanylpyridine-4-carboxylate
CID 131118162
ethyl 3-cyano-2-(difluoromethyl)pyridine-4-carboxylate
CID 133097606
ethyl 2-cyano-5-methylpyridine-3-carboxylate
CID 117275747
methyl 2-cyano-3-methylpyridine-4-carboxylate
CID 59565228
ethyl 2-(2-cyano-3-methyl-4-pyridinyl)acetate
CID 133097445
ethyl 2-ethynylpyridine-3-carboxylate
CID 54287317
ethyl 3-amino-2-(5-cyanothiophen-2-yl)pyridine-4-carboxylate
CID 102742023
ethyl 4-cyano-2,3-dihydroxybenzoate
CID 131533373
diethyl 2-bromopyridine-3,4-dicarboxylate
CID 163204042
diethyl 2-chloropyridine-3,4-dicarboxylate
CID 86639619
ethyl 2-cyano-4-sulfanyl-3-(trifluoromethyl)benzoate
CID 134643325
ethyl 4-cyano-2-formyl-3-sulfanylbenzoate
CID 134644120

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-3-sulfanylpyridine-4-carboxylate?
The IUPAC name of ethyl 2-cyano-3-sulfanylpyridine-4-carboxylate (CID 130775364) is ethyl 2-cyano-3-sulfanylpyridine-4-carboxylate.
What is the SMILES notation for ethyl 2-cyano-3-sulfanylpyridine-4-carboxylate?
The canonical SMILES for ethyl 2-cyano-3-sulfanylpyridine-4-carboxylate is CCOC(=O)c1ccnc(C#N)c1S.
What is the InChIKey of ethyl 2-cyano-3-sulfanylpyridine-4-carboxylate?
The InChIKey is YUEDTQLOFJCHQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2S/c1-2-13-9(12)6-3-4-11-7(5-10)8(6)14/h3-4,14H,2H2,1H3.
What are the key properties of ethyl 2-cyano-3-sulfanylpyridine-4-carboxylate?
ethyl 2-cyano-3-sulfanylpyridine-4-carboxylate has a molecular weight of 208.24 g/mol, XLogP of 1.42, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-3-sulfanylpyridine-4-carboxylate is sourced from PubChem (CID 130775364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).