3-chloro-6-methyl-1-benzothiophene-2-carbohydrazide

• ChemBase ID: 27147
• Molecular Formular: C10H9ClN2OS
• Molecular Mass: 240.70926
• Monoisotopic Mass: 240.0124116
• SMILES: c1(sc2c(c1Cl)ccc(c2)C)C(=O)NN
• Canonical SMILES: NNC(=O)c1sc2c(c1Cl)ccc(c2)C
• InChI: InChI=1S/C10H9ClN2OS/c1-5-2-3-6-7(4-5)15-9(8(6)11)10(14)13-12/h2-4H,12H2,1H3,(H,13,14)
• InChIKey: UGHMCPQAYIDWES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-6-methyl-1-benzothiophene-2-carbohydrazide
• IUPAC Traditional name: 3-chloro-6-methyl-1-benzothiophene-2-carbohydrazide
• Synonyms: 3-Chloro-6-methyl-1-benzothiophene-2-carbohydrazide

Database IDs

• CAS Number: 355815-78-0
• MDL Number: MFCD01328548
• PubChem SID: 160990454
• PubChem CID: 2757667

CALCULATED PROPERTIES

• Acid pKa: 12.80694
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.6528227
• LogD (pH = 7.4): 2.6533327
• Log P: 2.6533408
• Molar Refractivity: 62.5907 cm^3
• Polarizability: 24.444208 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false