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

C11H7ClN2O2S — CID 114335537

IUPAC2-(6-chloropyrazin-2-yl)sulfanylbenzoic acid
SMILESO=C(O)c1ccccc1Sc1cncc(Cl)n1
InChIInChI=1S/C11H7ClN2O2S/c12-9-5-13-6-10(14-9)17-8-4-2-1-3-7(8)11(15)16/h1-6H,(H,15,16)
InChIKeyNRYILMZCUNLTSR-UHFFFAOYSA-N
MW266.71 g/mol
LogP2.98
Rot. Bonds3

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

2-(6-chloropyrazin-2-yl)sulfanylbenzoic acid (PubChem CID 114335537) has the molecular formula C11H7ClN2O2S and a molecular weight of 266.71 g/mol. Its IUPAC name is 2-(6-chloropyrazin-2-yl)sulfanylbenzoic acid.

Molecular Properties

Compound Name2-(6-chloropyrazin-2-yl)sulfanylbenzoic acid
PubChem CID114335537
Molecular FormulaC11H7ClN2O2S
Molecular Weight266.71 g/mol
Exact Mass265.99
IUPAC Name2-(6-chloropyrazin-2-yl)sulfanylbenzoic acid
SMILESO=C(O)c1ccccc1Sc1cncc(Cl)n1
InChIInChI=1S/C11H7ClN2O2S/c12-9-5-13-6-10(14-9)17-8-4-2-1-3-7(8)11(15)16/h1-6H,(H,15,16)
InChIKeyNRYILMZCUNLTSR-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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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloropyrazin-2-yl)sulfanylbenzoic acid?
The IUPAC name of 2-(6-chloropyrazin-2-yl)sulfanylbenzoic acid (CID 114335537) is 2-(6-chloropyrazin-2-yl)sulfanylbenzoic acid.
What is the SMILES notation for 2-(6-chloropyrazin-2-yl)sulfanylbenzoic acid?
The canonical SMILES for 2-(6-chloropyrazin-2-yl)sulfanylbenzoic acid is O=C(O)c1ccccc1Sc1cncc(Cl)n1.
What is the InChIKey of 2-(6-chloropyrazin-2-yl)sulfanylbenzoic acid?
The InChIKey is NRYILMZCUNLTSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClN2O2S/c12-9-5-13-6-10(14-9)17-8-4-2-1-3-7(8)11(15)16/h1-6H,(H,15,16).
What are the key properties of 2-(6-chloropyrazin-2-yl)sulfanylbenzoic acid?
2-(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 2-(6-chloropyrazin-2-yl)sulfanylbenzoic acid is sourced from PubChem (CID 114335537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).