5-(propan-2-ylsulfanylmethyl)pyrazine-2-carboxylic acid

C9H12N2O2S — CID 117213287

IUPAC5-(propan-2-ylsulfanylmethyl)pyrazine-2-carboxylic acid
SMILESCC(C)SCc1cnc(C(=O)O)cn1
InChIInChI=1S/C9H12N2O2S/c1-6(2)14-5-7-3-11-8(4-10-7)9(12)13/h3-4,6H,5H2,1-2H3,(H,12,13)
InChIKeyNNYQFJGLCXLZBO-UHFFFAOYSA-N
MW212.27 g/mol
LogP1.82
Rot. Bonds4

About 5-(propan-2-ylsulfanylmethyl)pyrazine-2-carboxylic acid

5-(propan-2-ylsulfanylmethyl)pyrazine-2-carboxylic acid (PubChem CID 117213287) has the molecular formula C9H12N2O2S and a molecular weight of 212.27 g/mol. Its IUPAC name is 5-(propan-2-ylsulfanylmethyl)pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-(propan-2-ylsulfanylmethyl)pyrazine-2-carboxylic acid
PubChem CID117213287
Molecular FormulaC9H12N2O2S
Molecular Weight212.27 g/mol
Exact Mass212.06
IUPAC Name5-(propan-2-ylsulfanylmethyl)pyrazine-2-carboxylic acid
SMILESCC(C)SCc1cnc(C(=O)O)cn1
InChIInChI=1S/C9H12N2O2S/c1-6(2)14-5-7-3-11-8(4-10-7)9(12)13/h3-4,6H,5H2,1-2H3,(H,12,13)
InChIKeyNNYQFJGLCXLZBO-UHFFFAOYSA-N
XLogP1.82
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(methylsulfanylmethyl)pyrazine-2-carboxylic acid
CID 117213283
5-(ethylaminomethyl)pyrazine-2-carboxylic acid
CID 105439294
2-[(5-chloropyrazin-2-yl)methylsulfanyl]propanoic acid
CID 103053958
5-(propan-2-ylsulfanylmethyl)-1H-pyrazole-3-carboxylic acid
CID 117215986
5-(2-methoxy-2-methylpropyl)pyrazine-2-carboxylic acid
CID 123620674
2-(propan-2-ylsulfanylmethyl)-1,3-thiazole-4-carboxylic acid
CID 65134443
5-(1-methylsulfanylpropan-2-ylcarbamoyl)pyrazine-2-carboxylic acid
CID 120685710
5-[2-hydroxyethyl(propan-2-yl)amino]pyrazine-2-carboxylic acid
CID 107372388
6-oxo-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-5-carboxylic acid
CID 65131337
5-[methyl(propan-2-yl)carbamoyl]pyrazine-2-carboxylic acid
CID 120684747
1-ethyl-5-(propan-2-ylsulfanylmethyl)pyrazole-3-carboxylic acid
CID 117217375
5-[(cyclobutylamino)methyl]pyrazine-2-carboxylic acid
CID 117213219

Frequently Asked Questions

What is the IUPAC name of 5-(propan-2-ylsulfanylmethyl)pyrazine-2-carboxylic acid?
The IUPAC name of 5-(propan-2-ylsulfanylmethyl)pyrazine-2-carboxylic acid (CID 117213287) is 5-(propan-2-ylsulfanylmethyl)pyrazine-2-carboxylic acid.
What is the SMILES notation for 5-(propan-2-ylsulfanylmethyl)pyrazine-2-carboxylic acid?
The canonical SMILES for 5-(propan-2-ylsulfanylmethyl)pyrazine-2-carboxylic acid is CC(C)SCc1cnc(C(=O)O)cn1.
What is the InChIKey of 5-(propan-2-ylsulfanylmethyl)pyrazine-2-carboxylic acid?
The InChIKey is NNYQFJGLCXLZBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2S/c1-6(2)14-5-7-3-11-8(4-10-7)9(12)13/h3-4,6H,5H2,1-2H3,(H,12,13).
What are the key properties of 5-(propan-2-ylsulfanylmethyl)pyrazine-2-carboxylic acid?
5-(propan-2-ylsulfanylmethyl)pyrazine-2-carboxylic acid has a molecular weight of 212.27 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(propan-2-ylsulfanylmethyl)pyrazine-2-carboxylic acid is sourced from PubChem (CID 117213287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).