4-amino-1,1-dioxo-5,6-dihydro-2H-1λ6-thiopyran-3-carbonitrile

• ChemBase ID: 274493
• Molecular Formular: C6H8N2O2S
• Molecular Mass: 172.20492
• Monoisotopic Mass: 172.03064851
• SMILES: S1(=O)(=O)CC(=C(CC1)N)C#N
• Canonical SMILES: N#CC1=C(N)CCS(=O)(=O)C1
• InChI: InChI=1S/C6H8N2O2S/c7-3-5-4-11(9,10)2-1-6(5)8/h1-2,4,8H2
• InChIKey: MJQFXCQKNNKSDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-1,1-dioxo-5,6-dihydro-2H-1λ^6-thiopyran-3-carbonitrile
• IUPAC Traditional name: 4-amino-1,1-dioxo-5,6-dihydro-2H-1λ^6-thiopyran-3-carbonitrile
• Synonyms: 4-amino-1,1-dioxo-5,6-dihydro-2H-1$l^{6}-thiopyran-3-carbonitrile

Database IDs

• MDL Number: MFCD18838839
• PubChem SID: 164330403
• PubChem CID: 54593196

CALCULATED PROPERTIES

• Acid pKa: 13.06008
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.2294922
• LogD (pH = 7.4): -2.2293046
• Log P: -2.2293012
• Molar Refractivity: 42.1103 cm^3
• Polarizability: 16.054579 Å^3
• Polar Surface Area: 83.95 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.268

Product Information

• Purity: 95%