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

• ChemBase ID: 243841
• Molecular Formular: C10H14N2OS
• Molecular Mass: 210.29596
• Monoisotopic Mass: 210.08268408
• SMILES: c1(sc2c(c1)CC(CC2)C)C(=O)NN
• Canonical SMILES: NNC(=O)c1cc2c(s1)CCC(C2)C
• InChI: InChI=1S/C10H14N2OS/c1-6-2-3-8-7(4-6)5-9(14-8)10(13)12-11/h5-6H,2-4,11H2,1H3,(H,12,13)
• InChIKey: OXNMMXRMVHHCBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04969093
• PubChem SID: 164299751
• PubChem CID: 4961736

CALCULATED PROPERTIES

• Acid pKa: 14.078
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.3113556
• LogD (pH = 7.4): 2.3119962
• Log P: 2.3120046
• Molar Refractivity: 58.4793 cm^3
• Polarizability: 21.592777 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122 - 124°C
• Hydrophobicity(logP): 2.154

Product Information

• Purity: 95%