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

• ChemBase ID: 27289
• Molecular Formular: C11H16N2OS
• Molecular Mass: 224.32254
• Monoisotopic Mass: 224.09833414
• SMILES: c1(c2c(sc1)CC(CC2)CC)C(=O)NN
• Canonical SMILES: CCC1CCc2c(C1)scc2C(=O)NN
• InChI: InChI=1S/C11H16N2OS/c1-2-7-3-4-8-9(11(14)13-12)6-15-10(8)5-7/h6-7H,2-5,12H2,1H3,(H,13,14)
• InChIKey: KCYUHNSKVLQILF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03419878
• PubChem SID: 160990596
• PubChem CID: 25218966

CALCULATED PROPERTIES

• Acid pKa: 14.699082
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.6233845
• LogD (pH = 7.4): 2.6241243
• Log P: 2.6241338
• Molar Refractivity: 63.2962 cm^3
• Polarizability: 23.421473 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