6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbohydrazide

• ChemBase ID: 27287
• Molecular Formular: C13H20N2OS
• Molecular Mass: 252.3757
• Monoisotopic Mass: 252.12963427
• SMILES: c1(c2c(sc1)CC(C(C)(C)C)CC2)C(=O)NN
• Canonical SMILES: NNC(=O)c1csc2c1CCC(C2)C(C)(C)C
• InChI: InChI=1S/C13H20N2OS/c1-13(2,3)8-4-5-9-10(12(16)15-14)7-17-11(9)6-8/h7-8H,4-6,14H2,1-3H3,(H,15,16)
• InChIKey: ADZMWTXQEPTOOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbohydrazide
• IUPAC Traditional name: 6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbohydrazide
• Synonyms: 6-tert-Butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbohydrazide

Database IDs

• MDL Number: MFCD03419866
• PubChem SID: 160990594
• PubChem CID: 5159036

CALCULATED PROPERTIES

• Acid pKa: 14.697938
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.2104506
• LogD (pH = 7.4): 3.2111905
• Log P: 3.2112
• Molar Refractivity: 72.3199 cm^3
• Polarizability: 27.0944 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