2-(8,9-dimethoxy-1,2,3,4,5-benzopentathiepin-6-yl)ethan-1-amine

• ChemBase ID: 130125
• Molecular Formular: C10H13NO2S5
• Molecular Mass: 339.54072
• Monoisotopic Mass: 338.95498366
• SMILES: NCCc1cc(OC)c(OC)c2SSSSSc12
• Canonical SMILES: NCCc1cc(OC)c(c2c1SSSSS2)OC
• InChI: InChI=1S/C10H13NO2S5/c1-12-7-5-6(3-4-11)9-10(8(7)13-2)15-17-18-16-14-9/h5H,3-4,11H2,1-2H3
• InChIKey: HIKCOAGMCNIBMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(8,9-dimethoxy-1,2,3,4,5-benzopentathiepin-6-yl)ethan-1-amine
• IUPAC Traditional name: varacin
• Synonyms: Varacin

Database IDs

• CAS Number: 134029-48-4
• PubChem SID: 162224410
• PubChem CID: 179269
• CHEMBL: 151233
• Chemspider ID: 156044
• Wikipedia Title: Varacin

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.47874147
• LogD (pH = 7.4): 1.260748
• Log P: 3.482782
• Molar Refractivity: 79.8244 cm^3
• Polarizability: 35.227024 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true