2-[(6-chloropyrazin-2-yl)sulfanyl]acetic acid

• ChemBase ID: 311122
• Molecular Formular: C6H5ClN2O2S
• Molecular Mass: 204.6341
• Monoisotopic Mass: 203.97602609
• SMILES: n1c(SCC(=O)O)cncc1Cl
• Canonical SMILES: OC(=O)CSc1cncc(n1)Cl
• InChI: InChI=1S/C6H5ClN2O2S/c7-4-1-8-2-5(9-4)12-3-6(10)11/h1-2H,3H2,(H,10,11)
• InChIKey: YVZDYMPVZRGXHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(6-chloropyrazin-2-yl)sulfanyl]acetic acid
• IUPAC Traditional name: [(6-chloropyrazin-2-yl)sulfanyl]acetic acid
• Synonyms: [(6-chloropyrazin-2-yl)thio]acetic acid

Database IDs

• CAS Number: 884497-52-3
• MDL Number: MFCD01202029

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0000806
• LogD (pH = 7.4): -2.7514868
• Log P: 0.7514469
• Molar Refractivity: 46.9149 cm^3
• Polarizability: 17.903145 Å^3
• Polar Surface Area: 63.08 Å^2