5-(methylsulfanylmethyl)pyrazine-2-carboxylic acid

C7H8N2O2S — CID 117213283

IUPAC5-(methylsulfanylmethyl)pyrazine-2-carboxylic acid
SMILESCSCc1cnc(C(=O)O)cn1
InChIInChI=1S/C7H8N2O2S/c1-12-4-5-2-9-6(3-8-5)7(10)11/h2-3H,4H2,1H3,(H,10,11)
InChIKeyXTOCGUXXKANNET-UHFFFAOYSA-N
MW184.22 g/mol
LogP1.04
Rot. Bonds3

About 5-(methylsulfanylmethyl)pyrazine-2-carboxylic acid

5-(methylsulfanylmethyl)pyrazine-2-carboxylic acid (PubChem CID 117213283) has the molecular formula C7H8N2O2S and a molecular weight of 184.22 g/mol. Its IUPAC name is 5-(methylsulfanylmethyl)pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-(methylsulfanylmethyl)pyrazine-2-carboxylic acid
PubChem CID117213283
Molecular FormulaC7H8N2O2S
Molecular Weight184.22 g/mol
Exact Mass184.03
IUPAC Name5-(methylsulfanylmethyl)pyrazine-2-carboxylic acid
SMILESCSCc1cnc(C(=O)O)cn1
InChIInChI=1S/C7H8N2O2S/c1-12-4-5-2-9-6(3-8-5)7(10)11/h2-3H,4H2,1H3,(H,10,11)
InChIKeyXTOCGUXXKANNET-UHFFFAOYSA-N
XLogP1.04
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.22
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(propan-2-ylsulfanylmethyl)pyrazine-2-carboxylic acid
CID 117213287
5-(ethylaminomethyl)pyrazine-2-carboxylic acid
CID 105439294
5-(2-methoxy-2-methylpropyl)pyrazine-2-carboxylic acid
CID 123620674
5-(1-methylsulfanylpropan-2-ylcarbamoyl)pyrazine-2-carboxylic acid
CID 120685710
5-[(cyclobutylamino)methyl]pyrazine-2-carboxylic acid
CID 117213219
5-(1-hydroxyethenyl)pyrazine-2-carboxylic acid
CID 121315252
4-(methylsulfanylmethyl)pyridine-2-carboxylic acid
CID 63884403
5-ethylpyrazine-2-carboxamide;molecular hydrogen
CID 176985944
5-(3-oxobutyl)pyrazine-2-carboxamide
CID 69292472
4-(methylsulfanylmethyl)-1,3-thiazole-2-carboxylic acid
CID 61024778
5-methoxypyrazine-2-carboxylic acid;hydrochloride
CID 121268158
5-methylpyrazine-2-carboxylic acid;1,4-xylene
CID 174881923

Frequently Asked Questions

What is the IUPAC name of 5-(methylsulfanylmethyl)pyrazine-2-carboxylic acid?
The IUPAC name of 5-(methylsulfanylmethyl)pyrazine-2-carboxylic acid (CID 117213283) is 5-(methylsulfanylmethyl)pyrazine-2-carboxylic acid.
What is the SMILES notation for 5-(methylsulfanylmethyl)pyrazine-2-carboxylic acid?
The canonical SMILES for 5-(methylsulfanylmethyl)pyrazine-2-carboxylic acid is CSCc1cnc(C(=O)O)cn1.
What is the InChIKey of 5-(methylsulfanylmethyl)pyrazine-2-carboxylic acid?
The InChIKey is XTOCGUXXKANNET-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O2S/c1-12-4-5-2-9-6(3-8-5)7(10)11/h2-3H,4H2,1H3,(H,10,11).
What are the key properties of 5-(methylsulfanylmethyl)pyrazine-2-carboxylic acid?
5-(methylsulfanylmethyl)pyrazine-2-carboxylic acid has a molecular weight of 184.22 g/mol, XLogP of 1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methylsulfanylmethyl)pyrazine-2-carboxylic acid is sourced from PubChem (CID 117213283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).