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

• ChemBase ID: 27382
• Molecular Formular: C11H16N2OS
• Molecular Mass: 224.32254
• Monoisotopic Mass: 224.09833414
• SMILES: c1(sc2c(c1)CCC(C2)CC)C(=O)NN
• Canonical SMILES: CCC1CCc2c(C1)sc(c2)C(=O)NN
• InChI: InChI=1S/C11H16N2OS/c1-2-7-3-4-8-6-10(11(14)13-12)15-9(8)5-7/h6-7H,2-5,12H2,1H3,(H,13,14)
• InChIKey: QESAJTHCEAJZJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
• IUPAC Traditional name: 6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
• Synonyms: 6-Ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide

Database IDs

• MDL Number: MFCD09971926
• PubChem SID: 160990689
• PubChem CID: 25218970

CALCULATED PROPERTIES

• Acid pKa: 14.073552
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.7559252
• LogD (pH = 7.4): 2.7565649
• Log P: 2.7565732
• Molar Refractivity: 63.0803 cm^3
• Polarizability: 23.42698 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false