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

• ChemBase ID: 234171
• Molecular Formular: C13H20N2OS
• Molecular Mass: 252.3757
• Monoisotopic Mass: 252.12963427
• SMILES: c1(sc2c(c1)CC(C(C)(C)C)CC2)C(=O)NN
• Canonical SMILES: NNC(=O)c1cc2c(s1)CCC(C2)C(C)(C)C
• InChI: InChI=1S/C13H20N2OS/c1-13(2,3)9-4-5-10-8(6-9)7-11(17-10)12(16)15-14/h7,9H,4-6,14H2,1-3H3,(H,15,16)
• InChIKey: ZDLDYLFPNXWQJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04969096
• PubChem SID: 164290081
• PubChem CID: 3833746

CALCULATED PROPERTIES

• Acid pKa: 14.07604
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.3429906
• LogD (pH = 7.4): 3.343631
• Log P: 3.3436394
• Molar Refractivity: 72.104 cm^3
• Polarizability: 27.10001 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.481

Product Information

• Purity: 95%