N'-(2-chloroacetyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide

• ChemBase ID: 242672
• Molecular Formular: C11H13ClN2O2S
• Molecular Mass: 272.75112
• Monoisotopic Mass: 272.03862635
• SMILES: c1(sc2c(c1)CCCC2)C(=O)NNC(=O)CCl
• Canonical SMILES: ClCC(=O)NNC(=O)c1cc2c(s1)CCCC2
• InChI: InChI=1S/C11H13ClN2O2S/c12-6-10(15)13-14-11(16)9-5-7-3-1-2-4-8(7)17-9/h5H,1-4,6H2,(H,13,15)(H,14,16)
• InChIKey: XZURWSYIMFOIRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(2-chloroacetyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
• IUPAC Traditional name: N'-(2-chloroacetyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
• Synonyms: N'-(2-chloroacetyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide

Database IDs

• MDL Number: MFCD06372765
• PubChem SID: 164298582
• PubChem CID: 4961670

CALCULATED PROPERTIES

• Polarizability: 25.167713 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 7.848098
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.2676337
• LogD (pH = 7.4): 2.1542778
• Log P: 2.2693555
• Molar Refractivity: 67.0657 cm^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.334

Product Information

• Purity: 95%