4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide

• ChemBase ID: 27380
• Molecular Formular: C9H12N2OS
• Molecular Mass: 196.26938
• Monoisotopic Mass: 196.06703401
• SMILES: c1(sc2c(c1)CCCC2)C(=O)NN
• Canonical SMILES: NNC(=O)c1cc2c(s1)CCCC2
• InChI: InChI=1S/C9H12N2OS/c10-11-9(12)8-5-6-3-1-2-4-7(6)13-8/h5H,1-4,10H2,(H,11,12)
• InChIKey: SDFUELDJXIFNSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
• IUPAC Traditional name: 4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
• Synonyms: 4,5,6,7-Tetrahydro-1-benzothiophene-2-carbohydrazide; 4,5,6,7-Tetrahydro-benzo[b]thiophene-2-carboxylic acid hydrazide

Database IDs

• CAS Number: 65361-27-5
• MDL Number: MFCD04969092
• PubChem SID: 160990687
• PubChem CID: 2060878

CALCULATED PROPERTIES

• Acid pKa: 14.085647
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.024336
• LogD (pH = 7.4): 2.0249772
• Log P: 2.0249853
• Molar Refractivity: 53.9307 cm^3
• Polarizability: 19.76049 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.635

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%