4-(6-chloropyrazin-2-yl)sulfanylbenzoic acid

C11H7ClN2O2S — CID 114335533

IUPAC4-(6-chloropyrazin-2-yl)sulfanylbenzoic acid
SMILESO=C(O)c1ccc(Sc2cncc(Cl)n2)cc1
InChIInChI=1S/C11H7ClN2O2S/c12-9-5-13-6-10(14-9)17-8-3-1-7(2-4-8)11(15)16/h1-6H,(H,15,16)
InChIKeyLRMVVAUJXFRDNS-UHFFFAOYSA-N
MW266.71 g/mol
LogP2.98
Rot. Bonds3

About 4-(6-chloropyrazin-2-yl)sulfanylbenzoic acid

4-(6-chloropyrazin-2-yl)sulfanylbenzoic acid (PubChem CID 114335533) has the molecular formula C11H7ClN2O2S and a molecular weight of 266.71 g/mol. Its IUPAC name is 4-(6-chloropyrazin-2-yl)sulfanylbenzoic acid.

Molecular Properties

Compound Name4-(6-chloropyrazin-2-yl)sulfanylbenzoic acid
PubChem CID114335533
Molecular FormulaC11H7ClN2O2S
Molecular Weight266.71 g/mol
Exact Mass265.99
IUPAC Name4-(6-chloropyrazin-2-yl)sulfanylbenzoic acid
SMILESO=C(O)c1ccc(Sc2cncc(Cl)n2)cc1
InChIInChI=1S/C11H7ClN2O2S/c12-9-5-13-6-10(14-9)17-8-3-1-7(2-4-8)11(15)16/h1-6H,(H,15,16)
InChIKeyLRMVVAUJXFRDNS-UHFFFAOYSA-N
XLogP2.98
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.71
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(6-chloropyrazin-2-yl)sulfanylphenyl]acetamide
CID 43213387
2-chloro-6-(4-methoxyphenyl)sulfanylpyrazine
CID 43260496
4-(6-chloropyrazin-2-yl)sulfanylthiophene-2-carboxylic acid
CID 114335555
4-(5,6-dimethylpyrazin-2-yl)sulfanylbenzoic acid
CID 114474921
2-(6-chloropyrazin-2-yl)sulfanylbenzoic acid
CID 114335537
2-chloro-6-(4-methylphenyl)sulfanylpyridine-4-carboxylic acid
CID 43166621
4-[(5-fluoro-2-pyridinyl)sulfanyl]benzoic acid
CID 61311578
4-pyridin-3-ylsulfanylbenzoic acid
CID 67179275
4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]benzoic acid
CID 102924507
2-chloro-6-(2-fluorophenyl)sulfanylpyrazine
CID 43260478
4-chloro(13C)benzoic acid
CID 66995527
6-(4-acetylphenyl)sulfanylpyridine-3-carboxylic acid
CID 61329285

Frequently Asked Questions

What is the IUPAC name of 4-(6-chloropyrazin-2-yl)sulfanylbenzoic acid?
The IUPAC name of 4-(6-chloropyrazin-2-yl)sulfanylbenzoic acid (CID 114335533) is 4-(6-chloropyrazin-2-yl)sulfanylbenzoic acid.
What is the SMILES notation for 4-(6-chloropyrazin-2-yl)sulfanylbenzoic acid?
The canonical SMILES for 4-(6-chloropyrazin-2-yl)sulfanylbenzoic acid is O=C(O)c1ccc(Sc2cncc(Cl)n2)cc1.
What is the InChIKey of 4-(6-chloropyrazin-2-yl)sulfanylbenzoic acid?
The InChIKey is LRMVVAUJXFRDNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClN2O2S/c12-9-5-13-6-10(14-9)17-8-3-1-7(2-4-8)11(15)16/h1-6H,(H,15,16).
What are the key properties of 4-(6-chloropyrazin-2-yl)sulfanylbenzoic acid?
4-(6-chloropyrazin-2-yl)sulfanylbenzoic acid has a molecular weight of 266.71 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-chloropyrazin-2-yl)sulfanylbenzoic acid is sourced from PubChem (CID 114335533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).