3-cyano-6-cyclopropyl-2-methylsulfanylpyridine-4-carboxylic acid

C11H10N2O2S — CID 9361752

IUPAC3-cyano-6-cyclopropyl-2-methylsulfanylpyridine-4-carboxylic acid
SMILESCSc1nc(C2CC2)cc(C(=O)O)c1C#N
InChIInChI=1S/C11H10N2O2S/c1-16-10-8(5-12)7(11(14)15)4-9(13-10)6-2-3-6/h4,6H,2-3H2,1H3,(H,14,15)
InChIKeyXWFRSQOPUQMYFX-UHFFFAOYSA-N
MW234.28 g/mol
LogP2.25
Rot. Bonds3

About 3-cyano-6-cyclopropyl-2-methylsulfanylpyridine-4-carboxylic acid

3-cyano-6-cyclopropyl-2-methylsulfanylpyridine-4-carboxylic acid (PubChem CID 9361752) has the molecular formula C11H10N2O2S and a molecular weight of 234.28 g/mol. Its IUPAC name is 3-cyano-6-cyclopropyl-2-methylsulfanylpyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-cyano-6-cyclopropyl-2-methylsulfanylpyridine-4-carboxylic acid
PubChem CID9361752
Molecular FormulaC11H10N2O2S
Molecular Weight234.28 g/mol
Exact Mass234.05
IUPAC Name3-cyano-6-cyclopropyl-2-methylsulfanylpyridine-4-carboxylic acid
SMILESCSc1nc(C2CC2)cc(C(=O)O)c1C#N
InChIInChI=1S/C11H10N2O2S/c1-16-10-8(5-12)7(11(14)15)4-9(13-10)6-2-3-6/h4,6H,2-3H2,1H3,(H,14,15)
InChIKeyXWFRSQOPUQMYFX-UHFFFAOYSA-N
XLogP2.25
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 3-cyano-6-methyl-2-(methylthio)isonicotinate
CID 2726217
Ethyl 6-(tert-butyl)-3-cyano-2-(methylsulfanyl)isonicotinate
CID 2726270
4-{[(3-Cyano-4,6-dimethylpyridin-2-yl)sulfanyl]methyl}benzoic acid
CID 947789
5-Cyano-6-[(4-methylphenyl)methylthio]pyridine-2-carboxylic acid
CID 722241
2-(3-Cyano-4,6-dimethyl-pyridin-2-ylsulfanylmethyl)-benzoic acid
CID 655823
Ethyl 2-(allylthio)-3-cyano-6-methylisonicotinate
CID 2726219
4-{[3-Cyano-6-benzyl-4-(trifluoromethyl)-2-pyridylthio]methyl}benzoic acid
CID 1301883
4-[[3-cyano-4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl]sulfanylmethyl]benzoic acid
CID 53326126
2-(3-Cyano-4,6-dimethylpyridin-2-yl)sulfanyl-2-phenylacetic acid
CID 4483217
3-({[(3-Cyano-4,5,6-trimethylpyridin-2-yl)thio]acetyl}amino)benzoic acid
CID 4198464
3-({[(3-Cyano-6-isopropylpyridin-2-yl)thio]acetyl}amino)benzoic acid
CID 4577954
Methyl 4-[(3-cyano-4,6-dimethyl-2-pyridylthio)methyl]benzoate
CID 16456227

Frequently Asked Questions

What is the IUPAC name of 3-cyano-6-cyclopropyl-2-methylsulfanylpyridine-4-carboxylic acid?
The IUPAC name of 3-cyano-6-cyclopropyl-2-methylsulfanylpyridine-4-carboxylic acid (CID 9361752) is 3-cyano-6-cyclopropyl-2-methylsulfanylpyridine-4-carboxylic acid.
What is the SMILES notation for 3-cyano-6-cyclopropyl-2-methylsulfanylpyridine-4-carboxylic acid?
The canonical SMILES for 3-cyano-6-cyclopropyl-2-methylsulfanylpyridine-4-carboxylic acid is CSc1nc(C2CC2)cc(C(=O)O)c1C#N.
What is the InChIKey of 3-cyano-6-cyclopropyl-2-methylsulfanylpyridine-4-carboxylic acid?
The InChIKey is XWFRSQOPUQMYFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O2S/c1-16-10-8(5-12)7(11(14)15)4-9(13-10)6-2-3-6/h4,6H,2-3H2,1H3,(H,14,15).
What are the key properties of 3-cyano-6-cyclopropyl-2-methylsulfanylpyridine-4-carboxylic acid?
3-cyano-6-cyclopropyl-2-methylsulfanylpyridine-4-carboxylic acid has a molecular weight of 234.28 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-6-cyclopropyl-2-methylsulfanylpyridine-4-carboxylic acid is sourced from PubChem (CID 9361752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).