4-(1-cyanoethylsulfanyl)pyridine-2-carboxylic acid

C9H8N2O2S — CID 79554467

IUPAC4-(1-cyanoethylsulfanyl)pyridine-2-carboxylic acid
SMILESCC(C#N)Sc1ccnc(C(=O)O)c1
InChIInChI=1S/C9H8N2O2S/c1-6(5-10)14-7-2-3-11-8(4-7)9(12)13/h2-4,6H,1H3,(H,12,13)
InChIKeyZNZYRHVBTRTTPE-UHFFFAOYSA-N
MW208.24 g/mol
LogP1.78
Rot. Bonds3

About 4-(1-cyanoethylsulfanyl)pyridine-2-carboxylic acid

4-(1-cyanoethylsulfanyl)pyridine-2-carboxylic acid (PubChem CID 79554467) has the molecular formula C9H8N2O2S and a molecular weight of 208.24 g/mol. Its IUPAC name is 4-(1-cyanoethylsulfanyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-(1-cyanoethylsulfanyl)pyridine-2-carboxylic acid
PubChem CID79554467
Molecular FormulaC9H8N2O2S
Molecular Weight208.24 g/mol
Exact Mass208.03
IUPAC Name4-(1-cyanoethylsulfanyl)pyridine-2-carboxylic acid
SMILESCC(C#N)Sc1ccnc(C(=O)O)c1
InChIInChI=1S/C9H8N2O2S/c1-6(5-10)14-7-2-3-11-8(4-7)9(12)13/h2-4,6H,1H3,(H,12,13)
InChIKeyZNZYRHVBTRTTPE-UHFFFAOYSA-N
XLogP1.78
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.24
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1-cyanoethylsulfanyl)pyridine-2-carboxylic acid?
The IUPAC name of 4-(1-cyanoethylsulfanyl)pyridine-2-carboxylic acid (CID 79554467) is 4-(1-cyanoethylsulfanyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 4-(1-cyanoethylsulfanyl)pyridine-2-carboxylic acid?
The canonical SMILES for 4-(1-cyanoethylsulfanyl)pyridine-2-carboxylic acid is CC(C#N)Sc1ccnc(C(=O)O)c1.
What is the InChIKey of 4-(1-cyanoethylsulfanyl)pyridine-2-carboxylic acid?
The InChIKey is ZNZYRHVBTRTTPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2S/c1-6(5-10)14-7-2-3-11-8(4-7)9(12)13/h2-4,6H,1H3,(H,12,13).
What are the key properties of 4-(1-cyanoethylsulfanyl)pyridine-2-carboxylic acid?
4-(1-cyanoethylsulfanyl)pyridine-2-carboxylic acid has a molecular weight of 208.24 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-cyanoethylsulfanyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 79554467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).