3-phenylsulfanylpyrazine-2-carboxylic acid

C11H8N2O2S — CID 12556842

IUPAC3-phenylsulfanylpyrazine-2-carboxylic acid
SMILESO=C(O)c1nccnc1Sc1ccccc1
InChIInChI=1S/C11H8N2O2S/c14-11(15)9-10(13-7-6-12-9)16-8-4-2-1-3-5-8/h1-7H,(H,14,15)
InChIKeyKLNMOOQFTYGDPO-UHFFFAOYSA-N
MW232.26 g/mol
LogP2.33
Rot. Bonds3

About 3-phenylsulfanylpyrazine-2-carboxylic acid

3-phenylsulfanylpyrazine-2-carboxylic acid (PubChem CID 12556842) has the molecular formula C11H8N2O2S and a molecular weight of 232.26 g/mol. Its IUPAC name is 3-phenylsulfanylpyrazine-2-carboxylic acid.

Molecular Properties

Compound Name3-phenylsulfanylpyrazine-2-carboxylic acid
PubChem CID12556842
Molecular FormulaC11H8N2O2S
Molecular Weight232.26 g/mol
Exact Mass232.03
IUPAC Name3-phenylsulfanylpyrazine-2-carboxylic acid
SMILESO=C(O)c1nccnc1Sc1ccccc1
InChIInChI=1S/C11H8N2O2S/c14-11(15)9-10(13-7-6-12-9)16-8-4-2-1-3-5-8/h1-7H,(H,14,15)
InChIKeyKLNMOOQFTYGDPO-UHFFFAOYSA-N
XLogP2.33
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-bromophenyl)sulfanylpyrazine-2-carboxylic acid
CID 62701775
2,3-bis(phenylsulfanyl)pyrazine
CID 86197506
3-phenylsulfanyl-N-pyridin-4-ylpyrazine-2-carboxamide
CID 154800744
N'-hydroxy-3-phenylsulfanylpyrazine-2-carboximidamide
CID 172625571
3-quinazolin-4-ylsulfanylpyrazine-2-carboxylic acid
CID 62700957
3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)pyrazine-2-carboxylic acid
CID 62849134
(2-phenylsulfanyl-3-pyridinyl)-pyrrolidin-1-ylmethanone
CID 78774467
palladium;pyrazine-2,3-dicarboxylic acid
CID 174785540
3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]pyrazine-2-carboxylic acid
CID 106926061
3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carboxylic acid
CID 104604147
1-(4-phenylpiperazin-1-yl)-2-(3-phenylsulfanylpyrazin-2-yl)sulfanylethanone
CID 46392419
N-[(1S)-1-phenylethyl]-2-(3-phenylsulfanylpyrazin-2-yl)sulfanylacetamide
CID 92897230

Frequently Asked Questions

What is the IUPAC name of 3-phenylsulfanylpyrazine-2-carboxylic acid?
The IUPAC name of 3-phenylsulfanylpyrazine-2-carboxylic acid (CID 12556842) is 3-phenylsulfanylpyrazine-2-carboxylic acid.
What is the SMILES notation for 3-phenylsulfanylpyrazine-2-carboxylic acid?
The canonical SMILES for 3-phenylsulfanylpyrazine-2-carboxylic acid is O=C(O)c1nccnc1Sc1ccccc1.
What is the InChIKey of 3-phenylsulfanylpyrazine-2-carboxylic acid?
The InChIKey is KLNMOOQFTYGDPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O2S/c14-11(15)9-10(13-7-6-12-9)16-8-4-2-1-3-5-8/h1-7H,(H,14,15).
What are the key properties of 3-phenylsulfanylpyrazine-2-carboxylic acid?
3-phenylsulfanylpyrazine-2-carboxylic acid has a molecular weight of 232.26 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylsulfanylpyrazine-2-carboxylic acid is sourced from PubChem (CID 12556842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).