2-amino-4H,5H,6H,7H,8H,9H,10H,11H,12H,13H-cyclododeca[b]thiophene-3-carbonitrile

• ChemBase ID: 26497
• Molecular Formular: C15H22N2S
• Molecular Mass: 262.41358
• Monoisotopic Mass: 262.15036971
• SMILES: c1(c(sc2c1CCCCCCCCCC2)N)C#N
• Canonical SMILES: N#Cc1c(N)sc2c1CCCCCCCCCC2
• InChI: InChI=1S/C15H22N2S/c16-11-13-12-9-7-5-3-1-2-4-6-8-10-14(12)18-15(13)17/h1-10,17H2
• InChIKey: NJKJOVJKMPBQIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4H,5H,6H,7H,8H,9H,10H,11H,12H,13H-cyclododeca[b]thiophene-3-carbonitrile
• IUPAC Traditional name: 2-amino-4H,5H,6H,7H,8H,9H,10H,11H,12H,13H-cyclododeca[b]thiophene-3-carbonitrile
• Synonyms: 2-Amino-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carbonitrile

Database IDs

• CAS Number: 40106-17-0
• MDL Number: MFCD00742783
• PubChem SID: 160989804
• PubChem CID: 592067

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.19896
• LogD (pH = 7.4): 5.19896
• Log P: 5.19896
• Molar Refractivity: 77.772 cm^3
• Polarizability: 29.471308 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false