3-chloro-4-pyrazin-2-ylsulfanylbenzoic acid

C11H7ClN2O2S — CID 63514210

IUPAC3-chloro-4-pyrazin-2-ylsulfanylbenzoic acid
SMILESO=C(O)c1ccc(Sc2cnccn2)c(Cl)c1
InChIInChI=1S/C11H7ClN2O2S/c12-8-5-7(11(15)16)1-2-9(8)17-10-6-13-3-4-14-10/h1-6H,(H,15,16)
InChIKeyWLEFMLUGGSEXPU-UHFFFAOYSA-N
MW266.71 g/mol
LogP2.98
Rot. Bonds3

About 3-chloro-4-pyrazin-2-ylsulfanylbenzoic acid

3-chloro-4-pyrazin-2-ylsulfanylbenzoic acid (PubChem CID 63514210) has the molecular formula C11H7ClN2O2S and a molecular weight of 266.71 g/mol. Its IUPAC name is 3-chloro-4-pyrazin-2-ylsulfanylbenzoic acid.

Molecular Properties

Compound Name3-chloro-4-pyrazin-2-ylsulfanylbenzoic acid
PubChem CID63514210
Molecular FormulaC11H7ClN2O2S
Molecular Weight266.71 g/mol
Exact Mass265.99
IUPAC Name3-chloro-4-pyrazin-2-ylsulfanylbenzoic acid
SMILESO=C(O)c1ccc(Sc2cnccn2)c(Cl)c1
InChIInChI=1S/C11H7ClN2O2S/c12-8-5-7(11(15)16)1-2-9(8)17-10-6-13-3-4-14-10/h1-6H,(H,15,16)
InChIKeyWLEFMLUGGSEXPU-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

3-bromo-4-pyrazin-2-ylsulfanylbenzoic acid
CID 82802851
4-fluoro-3-pyrazin-2-ylsulfanylbenzoic acid
CID 80557178
3-chloro-4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]benzoic acid
CID 102925985
3-chloro-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzoic acid
CID 65041084
3-chloro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
CID 63090371
1-(3-chloro-4-pyrazin-2-ylsulfanylphenyl)-N-ethylethanamine
CID 55247555
(3-chloro-4-iodophenyl)-pyrazin-2-ylmethanone
CID 103214115
5-nitro-6-pyrazin-2-ylsulfanylpyridine-3-carboxylic acid
CID 81438978
3-chloro-4-(3-methoxyphenyl)sulfanylbenzoic acid
CID 63513327
6-(2,5-dichlorophenyl)sulfanylpyridine-3-carboxylic acid
CID 29035627
3-chloro-4-(4-ethylphenyl)sulfanylbenzoic acid
CID 91878865
3-chloro-4-(2-nitrophenyl)sulfanylbenzoic acid
CID 63089661

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-pyrazin-2-ylsulfanylbenzoic acid?
The IUPAC name of 3-chloro-4-pyrazin-2-ylsulfanylbenzoic acid (CID 63514210) is 3-chloro-4-pyrazin-2-ylsulfanylbenzoic acid.
What is the SMILES notation for 3-chloro-4-pyrazin-2-ylsulfanylbenzoic acid?
The canonical SMILES for 3-chloro-4-pyrazin-2-ylsulfanylbenzoic acid is O=C(O)c1ccc(Sc2cnccn2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-pyrazin-2-ylsulfanylbenzoic acid?
The InChIKey is WLEFMLUGGSEXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClN2O2S/c12-8-5-7(11(15)16)1-2-9(8)17-10-6-13-3-4-14-10/h1-6H,(H,15,16).
What are the key properties of 3-chloro-4-pyrazin-2-ylsulfanylbenzoic acid?
3-chloro-4-pyrazin-2-ylsulfanylbenzoic 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 3-chloro-4-pyrazin-2-ylsulfanylbenzoic acid is sourced from PubChem (CID 63514210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).