2-amino-5H,7H,7aH-thieno[3,4-b]thiopyran-3-carbonitrile

• ChemBase ID: 249269
• Molecular Formular: C8H8N2S2
• Molecular Mass: 196.29252
• Monoisotopic Mass: 196.01289027
• SMILES: C1(=C(SC2C(=C1)CSC2)N)C#N
• Canonical SMILES: N#CC1=C(N)SC2C(=C1)CSC2
• InChI: InChI=1S/C8H8N2S2/c9-2-5-1-6-3-11-4-7(6)12-8(5)10/h1,7H,3-4,10H2
• InChIKey: RLRJPKJJMWSMDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5H,7H,7aH-thieno[3,4-b]thiopyran-3-carbonitrile
• IUPAC Traditional name: 2-amino-5H,7H,7aH-thieno[3,4-b]thiopyran-3-carbonitrile
• Synonyms: 2-amino-7,7a-dihydro-5H-thieno[3,4-b]thiopyran-3-carbonitrile

Database IDs

• MDL Number: MFCD06655658
• PubChem SID: 164305179
• PubChem CID: 4962228

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8131451
• LogD (pH = 7.4): 0.8131622
• Log P: 0.8131624
• Molar Refractivity: 64.9676 cm^3
• Polarizability: 20.646843 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.187

Product Information

• Purity: 95%