2-amino-4,4,6,6-tetramethyl-4H,6H-thieno[2,3-c]furan-3-carbonitrile

• ChemBase ID: 55904
• Molecular Formular: C11H14N2OS
• Molecular Mass: 222.30666
• Monoisotopic Mass: 222.08268408
• SMILES: c12c(sc(c1C#N)N)C(OC2(C)C)(C)C
• Canonical SMILES: N#Cc1c(N)sc2c1C(C)(C)OC2(C)C
• InChI: InChI=1S/C11H14N2OS/c1-10(2)7-6(5-12)9(13)15-8(7)11(3,4)14-10/h13H2,1-4H3
• InChIKey: MOKRFKOKZIASDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4,4,6,6-tetramethyl-4H,6H-thieno[2,3-c]furan-3-carbonitrile
• IUPAC Traditional name: 2-amino-4,4,6,6-tetramethylthieno[2,3-c]furan-3-carbonitrile
• Synonyms: 2-Amino-4,4,6,6-tetramethyl-4,6-dihydrothieno-[2,3-c]furan-3-carbonitrile; 2-amino-4,4,6,6-tetramethyl-4,6-dihydrothieno[2,3-c]furan-3-carbonitrile

Database IDs

• CAS Number: 447412-24-0
• MDL Number: MFCD02934381
• PubChem SID: 162060667
• PubChem CID: 610214

CALCULATED PROPERTIES

• Acid pKa: 18.883242
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1006007
• LogD (pH = 7.4): 2.1006007
• Log P: 2.1006007
• Molar Refractivity: 60.7655 cm^3
• Polarizability: 22.97569 Å^3
• Polar Surface Area: 59.04 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false