4H,5H,6H,7H,8H,9H-cycloocta[b]thiophene-2-carbohydrazide

• ChemBase ID: 233938
• Molecular Formular: C11H16N2OS
• Molecular Mass: 224.32254
• Monoisotopic Mass: 224.09833414
• SMILES: c1(sc2c(c1)CCCCCC2)C(=O)NN
• Canonical SMILES: NNC(=O)c1sc2c(c1)CCCCCC2
• InChI: InChI=1S/C11H16N2OS/c12-13-11(14)10-7-8-5-3-1-2-4-6-9(8)15-10/h7H,1-6,12H2,(H,13,14)
• InChIKey: RJZNGIMIWYNIKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4H,5H,6H,7H,8H,9H-cycloocta[b]thiophene-2-carbohydrazide
• IUPAC Traditional name: 4H,5H,6H,7H,8H,9H-cycloocta[b]thiophene-2-carbohydrazide
• Synonyms: 4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide

Database IDs

• MDL Number: MFCD06335045
• PubChem SID: 164289848
• PubChem CID: 3852288

CALCULATED PROPERTIES

• Acid pKa: 14.085716
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.9134736
• LogD (pH = 7.4): 2.9141145
• Log P: 2.9141228
• Molar Refractivity: 63.1327 cm^3
• Polarizability: 23.426985 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.753

Product Information

• Purity: 95%