2-(1,3-benzothiazol-2-ylsulfanyl)acetic acid

• ChemBase ID: 11289
• Molecular Formular: C9H7NO2S2
• Molecular Mass: 225.28738
• Monoisotopic Mass: 224.99182047
• SMILES: c1(nc2c(s1)cccc2)SCC(=O)O
• Canonical SMILES: OC(=O)CSc1nc2c(s1)cccc2
• InChI: InChI=1S/C9H7NO2S2/c11-8(12)5-13-9-10-6-3-1-2-4-7(6)14-9/h1-4H,5H2,(H,11,12)
• InChIKey: ZZUQWNYNSKJLPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-benzothiazol-2-ylsulfanyl)acetic acid
• IUPAC Traditional name: (1,3-benzothiazol-2-ylsulfanyl)acetic acid
• Synonyms: (Benzothiazol-2-ylthio)acetic acid; (1,3-Benzothiazol-2-ylthio)acetic acid; (Benzothiazol-2-ylsulfanyl)-acetic acid

Database IDs

• CAS Number: 6295-57-4
• MDL Number: MFCD00227391
• PubChem SID: 160974596
• PubChem CID: 80525

CALCULATED PROPERTIES

• Acid pKa: 4.081669
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1596781
• LogD (pH = 7.4): -0.5188197
• Log P: 2.5925884
• Molar Refractivity: 55.5931 cm^3
• Polarizability: 22.902275 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.418

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%