2-(1,3-benzothiazol-2-ylsulfanyl)acetohydrazide

• ChemBase ID: 27277
• Molecular Formular: C9H9N3OS2
• Molecular Mass: 239.31726
• Monoisotopic Mass: 239.01870392
• SMILES: c1(nc2c(s1)cccc2)SCC(=O)NN
• Canonical SMILES: NNC(=O)CSc1nc2c(s1)cccc2
• InChI: InChI=1S/C9H9N3OS2/c10-12-8(13)5-14-9-11-6-3-1-2-4-7(6)15-9/h1-4H,5,10H2,(H,12,13)
• InChIKey: CERPICSYASCOGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 24044-91-5
• MDL Number: MFCD00170507
• PubChem SID: 160990584
• PubChem CID: 260532

CALCULATED PROPERTIES

• Acid pKa: 12.021115
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4867233
• LogD (pH = 7.4): 1.4891295
• Log P: 1.4891701
• Molar Refractivity: 61.8994 cm^3
• Polarizability: 25.01879 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.176

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%