3-[(5-chloropyrazin-2-yl)methylsulfanyl]benzoic acid

C12H9ClN2O2S — CID 103053968

IUPAC3-[(5-chloropyrazin-2-yl)methylsulfanyl]benzoic acid
SMILESO=C(O)c1cccc(SCc2cnc(Cl)cn2)c1
InChIInChI=1S/C12H9ClN2O2S/c13-11-6-14-9(5-15-11)7-18-10-3-1-2-8(4-10)12(16)17/h1-6H,7H2,(H,16,17)
InChIKeyMJQYYVJKOWGKRD-UHFFFAOYSA-N
MW280.74 g/mol
LogP3.12
Rot. Bonds4

About 3-[(5-chloropyrazin-2-yl)methylsulfanyl]benzoic acid

3-[(5-chloropyrazin-2-yl)methylsulfanyl]benzoic acid (PubChem CID 103053968) has the molecular formula C12H9ClN2O2S and a molecular weight of 280.74 g/mol. Its IUPAC name is 3-[(5-chloropyrazin-2-yl)methylsulfanyl]benzoic acid.

Molecular Properties

Compound Name3-[(5-chloropyrazin-2-yl)methylsulfanyl]benzoic acid
PubChem CID103053968
Molecular FormulaC12H9ClN2O2S
Molecular Weight280.74 g/mol
Exact Mass280.01
IUPAC Name3-[(5-chloropyrazin-2-yl)methylsulfanyl]benzoic acid
SMILESO=C(O)c1cccc(SCc2cnc(Cl)cn2)c1
InChIInChI=1S/C12H9ClN2O2S/c13-11-6-14-9(5-15-11)7-18-10-3-1-2-8(4-10)12(16)17/h1-6H,7H2,(H,16,17)
InChIKeyMJQYYVJKOWGKRD-UHFFFAOYSA-N
XLogP3.12
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.74
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(1-methylpyrazol-3-yl)methylsulfanyl]benzoic acid
CID 82866066
3-(2-methylpropylsulfanyl)benzoic acid
CID 22487103
3-[(3,5-difluorophenyl)methylsulfanyl]benzoic acid
CID 105402276
3-[(4-iodophenyl)methylsulfanyl]benzoic acid
CID 65498974
2-[(5-chloropyrazin-2-yl)methylsulfanyl]propanoic acid
CID 103053958
3-chloro-4-[(3-chlorophenyl)sulfanylmethyl]benzoic acid
CID 102670308
3-[(3-hydroperoxyphenyl)methylsulfanyl]benzoic acid
CID 142913600
3-(3-chlorophenyl)sulfanylbenzoic acid
CID 15727819
3-[(5-aminopyrazin-2-yl)methylsulfanyl]phenol
CID 103060385
3-[3-(3-chlorophenyl)sulfanylpropoxy]benzoic acid
CID 63530993
4-[(3-chlorophenyl)sulfanylmethyl]-1,3-thiazole-2-carboxylic acid
CID 62645923
3-(2-chloropyrimidin-4-yl)sulfanylbenzoic acid
CID 18327463

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloropyrazin-2-yl)methylsulfanyl]benzoic acid?
The IUPAC name of 3-[(5-chloropyrazin-2-yl)methylsulfanyl]benzoic acid (CID 103053968) is 3-[(5-chloropyrazin-2-yl)methylsulfanyl]benzoic acid.
What is the SMILES notation for 3-[(5-chloropyrazin-2-yl)methylsulfanyl]benzoic acid?
The canonical SMILES for 3-[(5-chloropyrazin-2-yl)methylsulfanyl]benzoic acid is O=C(O)c1cccc(SCc2cnc(Cl)cn2)c1.
What is the InChIKey of 3-[(5-chloropyrazin-2-yl)methylsulfanyl]benzoic acid?
The InChIKey is MJQYYVJKOWGKRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O2S/c13-11-6-14-9(5-15-11)7-18-10-3-1-2-8(4-10)12(16)17/h1-6H,7H2,(H,16,17).
What are the key properties of 3-[(5-chloropyrazin-2-yl)methylsulfanyl]benzoic acid?
3-[(5-chloropyrazin-2-yl)methylsulfanyl]benzoic acid has a molecular weight of 280.74 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloropyrazin-2-yl)methylsulfanyl]benzoic acid is sourced from PubChem (CID 103053968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).