ethyl 6-cyano-2-sulfanylidene-1H-pyridine-3-carboxylate

C9H8N2O2S — CID 131014077

IUPACethyl 6-cyano-2-sulfanylidene-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(C#N)[nH]c1=S
InChIInChI=1S/C9H8N2O2S/c1-2-13-9(12)7-4-3-6(5-10)11-8(7)14/h3-4H,2H2,1H3,(H,11,14)
InChIKeyAWJDRTLLBYEWOG-UHFFFAOYSA-N
MW208.24 g/mol
LogP1.79
Rot. Bonds2

About ethyl 6-cyano-2-sulfanylidene-1H-pyridine-3-carboxylate

ethyl 6-cyano-2-sulfanylidene-1H-pyridine-3-carboxylate (PubChem CID 131014077) has the molecular formula C9H8N2O2S and a molecular weight of 208.24 g/mol. Its IUPAC name is ethyl 6-cyano-2-sulfanylidene-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-cyano-2-sulfanylidene-1H-pyridine-3-carboxylate
PubChem CID131014077
Molecular FormulaC9H8N2O2S
Molecular Weight208.24 g/mol
Exact Mass208.03
IUPAC Nameethyl 6-cyano-2-sulfanylidene-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(C#N)[nH]c1=S
InChIInChI=1S/C9H8N2O2S/c1-2-13-9(12)7-4-3-6(5-10)11-8(7)14/h3-4H,2H2,1H3,(H,11,14)
InChIKeyAWJDRTLLBYEWOG-UHFFFAOYSA-N
XLogP1.79
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.24
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-hydroxy-6-sulfanylidene-1H-pyridine-3,5-dicarboxylate
CID 135439319
ethyl 2,3-dichloro-4-cyanobenzoate
CID 134651473
ethyl 5-acetyl-6-methyl-2-sulfanylidene-1H-pyridine-3-carboxylate
CID 972820
ethyl 4-cyano-2,3-dihydroxybenzoate
CID 131533373
ethyl 3-cyano-2,4-dihydroxybenzoate
CID 131533377
ethyl 4-cyano-2-hydroxy-3-methylbenzoate
CID 131505282
ethyl 4-cyano-3-fluoro-2-methylbenzoate
CID 134633399
ethyl 5-cyano-4-methyl-6-sulfanylidene-1H-pyridine-2-carboxylate
CID 825243
ethyl 3-cyano-4-ethyl-2-formylbenzoate
CID 134614672
ethyl 3-(chloromethyl)-2-cyano-4-hydroxybenzoate
CID 131459558
ethyl 3-cyano-2-fluoro-4-hydroxybenzoate
CID 131612782
ethyl 4-chloro-3-cyano-2-methylbenzoate
CID 134651030

Frequently Asked Questions

What is the IUPAC name of ethyl 6-cyano-2-sulfanylidene-1H-pyridine-3-carboxylate?
The IUPAC name of ethyl 6-cyano-2-sulfanylidene-1H-pyridine-3-carboxylate (CID 131014077) is ethyl 6-cyano-2-sulfanylidene-1H-pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-cyano-2-sulfanylidene-1H-pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-cyano-2-sulfanylidene-1H-pyridine-3-carboxylate is CCOC(=O)c1ccc(C#N)[nH]c1=S.
What is the InChIKey of ethyl 6-cyano-2-sulfanylidene-1H-pyridine-3-carboxylate?
The InChIKey is AWJDRTLLBYEWOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2S/c1-2-13-9(12)7-4-3-6(5-10)11-8(7)14/h3-4H,2H2,1H3,(H,11,14).
What are the key properties of ethyl 6-cyano-2-sulfanylidene-1H-pyridine-3-carboxylate?
ethyl 6-cyano-2-sulfanylidene-1H-pyridine-3-carboxylate has a molecular weight of 208.24 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-cyano-2-sulfanylidene-1H-pyridine-3-carboxylate is sourced from PubChem (CID 131014077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).