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

• ChemBase ID: 234260
• Molecular Formular: C11H16N2OS
• Molecular Mass: 224.32254
• Monoisotopic Mass: 224.09833414
• SMILES: c1(sc2c(c1)CC(CC2)CC)C(=O)NN
• Canonical SMILES: CCC1CCc2c(C1)cc(s2)C(=O)NN
• InChI: InChI=1S/C11H16N2OS/c1-2-7-3-4-9-8(5-7)6-10(15-9)11(14)13-12/h6-7H,2-5,12H2,1H3,(H,13,14)
• InChIKey: KSBSVFQASIUMJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04969094
• PubChem SID: 164290170
• PubChem CID: 3597266

CALCULATED PROPERTIES

• Acid pKa: 14.07735
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.7559242
• LogD (pH = 7.4): 2.7565649
• Log P: 2.7565732
• Molar Refractivity: 63.0803 cm^3
• Polarizability: 23.427015 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177 - 179°C
• Hydrophobicity(logP): 2.683

Product Information

• Purity: 95%