2-chloro-N-[1,5-dicyano-4-(methylsulfanyl)-3-azaspiro[5.5]undeca-1,4-dien-2-yl]acetamide

• ChemBase ID: 249573
• Molecular Formular: C15H17ClN4OS
• Molecular Mass: 336.83968
• Monoisotopic Mass: 336.08115986
• SMILES: C1(=C(C2(C(=C(N1)SC)C#N)CCCCC2)C#N)NC(=O)CCl
• Canonical SMILES: ClCC(=O)NC1=C(C#N)C2(C(=C(N1)SC)C#N)CCCCC2
• InChI: InChI=1S/C15H17ClN4OS/c1-22-14-11(9-18)15(5-3-2-4-6-15)10(8-17)13(20-14)19-12(21)7-16/h20H,2-7H2,1H3,(H,19,21)
• InChIKey: SSTPSRMJHUQQQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[1,5-dicyano-4-(methylsulfanyl)-3-azaspiro[5.5]undeca-1,4-dien-2-yl]acetamide
• IUPAC Traditional name: 2-chloro-N-[1,5-dicyano-4-(methylsulfanyl)-3-azaspiro[5.5]undeca-1,4-dien-2-yl]acetamide
• Synonyms: 2-chloro-N-[1,5-dicyano-4-(methylthio)-3-azaspiro[5.5]undeca-1,4-dien-2-yl]acetamide

Database IDs

• MDL Number: MFCD06655915
• PubChem SID: 164305483
• PubChem CID: 4962497

CALCULATED PROPERTIES

• Acid pKa: 13.11875
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6335268
• LogD (pH = 7.4): 2.6335263
• Log P: 2.633527
• Molar Refractivity: 107.1926 cm^3
• Polarizability: 33.404453 Å^3
• Polar Surface Area: 88.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 135°C
• Hydrophobicity(logP): 2.022

Product Information

• Purity: 95%