4H,6H,7H-thieno[3,2-c]thiopyran-2-ylmethanamine

• ChemBase ID: 238806
• Molecular Formular: C8H11NS2
• Molecular Mass: 185.30964
• Monoisotopic Mass: 185.03329136
• SMILES: c12c(sc(c1)CN)CCSC2
• Canonical SMILES: NCc1cc2c(s1)CCSC2
• InChI: InChI=1S/C8H11NS2/c9-4-7-3-6-5-10-2-1-8(6)11-7/h3H,1-2,4-5,9H2
• InChIKey: QRLUPBTZWSNDJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4H,6H,7H-thieno[3,2-c]thiopyran-2-ylmethanamine
• IUPAC Traditional name: 4H,6H,7H-thieno[3,2-c]thiopyran-2-ylmethanamine
• Synonyms: 4H,6H,7H-thieno[3,2-c]thiopyran-2-ylmethanamine

Database IDs

• MDL Number: MFCD22378635
• PubChem SID: 164294716
• PubChem CID: 71695453

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.95152444
• LogD (pH = 7.4): 0.3664552
• Log P: 1.9514744
• Molar Refractivity: 52.1701 cm^3
• Polarizability: 20.117472 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.263

Product Information

• Purity: 95%