6-benzylsulfanylpyrazine-2-carboxylic acid

C12H10N2O2S — CID 4170119

IUPAC6-benzylsulfanylpyrazine-2-carboxylic acid
SMILESO=C(O)c1cncc(SCc2ccccc2)n1
InChIInChI=1S/C12H10N2O2S/c15-12(16)10-6-13-7-11(14-10)17-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,15,16)
InChIKeyXUJVZURVZREHLV-UHFFFAOYSA-N
MW246.29 g/mol
LogP2.47
Rot. Bonds4

About 6-benzylsulfanylpyrazine-2-carboxylic acid

6-benzylsulfanylpyrazine-2-carboxylic acid (PubChem CID 4170119) has the molecular formula C12H10N2O2S and a molecular weight of 246.29 g/mol. Its IUPAC name is 6-benzylsulfanylpyrazine-2-carboxylic acid.

Molecular Properties

Compound Name6-benzylsulfanylpyrazine-2-carboxylic acid
PubChem CID4170119
Molecular FormulaC12H10N2O2S
Molecular Weight246.29 g/mol
Exact Mass246.05
IUPAC Name6-benzylsulfanylpyrazine-2-carboxylic acid
SMILESO=C(O)c1cncc(SCc2ccccc2)n1
InChIInChI=1S/C12H10N2O2S/c15-12(16)10-6-13-7-11(14-10)17-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,15,16)
InChIKeyXUJVZURVZREHLV-UHFFFAOYSA-N
XLogP2.47
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-benzylsulfanylpyrazine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-benzylsulfanylpyrazine-2-carboxylic acid?
The IUPAC name of 6-benzylsulfanylpyrazine-2-carboxylic acid (CID 4170119) is 6-benzylsulfanylpyrazine-2-carboxylic acid.
What is the SMILES notation for 6-benzylsulfanylpyrazine-2-carboxylic acid?
The canonical SMILES for 6-benzylsulfanylpyrazine-2-carboxylic acid is O=C(O)c1cncc(SCc2ccccc2)n1.
What is the InChIKey of 6-benzylsulfanylpyrazine-2-carboxylic acid?
The InChIKey is XUJVZURVZREHLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O2S/c15-12(16)10-6-13-7-11(14-10)17-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,15,16).
What are the key properties of 6-benzylsulfanylpyrazine-2-carboxylic acid?
6-benzylsulfanylpyrazine-2-carboxylic acid has a molecular weight of 246.29 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzylsulfanylpyrazine-2-carboxylic acid is sourced from PubChem (CID 4170119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).