6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbohydrazide

• ChemBase ID: 27286
• Molecular Formular: C10H14N2OS
• Molecular Mass: 210.29596
• Monoisotopic Mass: 210.08268408
• SMILES: c1(c2c(sc1)CC(CC2)C)C(=O)NN
• Canonical SMILES: NNC(=O)c1csc2c1CCC(C2)C
• InChI: InChI=1S/C10H14N2OS/c1-6-2-3-7-8(10(13)12-11)5-14-9(7)4-6/h5-6H,2-4,11H2,1H3,(H,12,13)
• InChIKey: NDSFGXQXVKIDJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbohydrazide
• IUPAC Traditional name: 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbohydrazide
• Synonyms: 6-Methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbohydrazide

Database IDs

• CAS Number: 438211-60-0
• MDL Number: MFCD03419860
• PubChem SID: 160990593
• PubChem CID: 3476290

CALCULATED PROPERTIES

• Acid pKa: 14.699652
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.1788156
• LogD (pH = 7.4): 2.1795557
• Log P: 2.1795652
• Molar Refractivity: 58.6952 cm^3
• Polarizability: 21.587275 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false