(2-{9-ethyl-1-methyl-1H,3H,4H,9H-thiopyrano[3,4-b]indol-1-yl}ethyl)dimethylamine

• ChemBase ID: 129696
• Molecular Formular: C18H26N2S
• Molecular Mass: 302.47744
• Monoisotopic Mass: 302.18166984
• SMILES: CCn1c2ccccc2c2CCSC(C)(CCN(C)C)c12
• Canonical SMILES: CCn1c2ccccc2c2c1C(C)(SCC2)CCN(C)C
• InChI: InChI=1S/C18H26N2S/c1-5-20-16-9-7-6-8-14(16)15-10-13-21-18(2,17(15)20)11-12-19(3)4/h6-9H,5,10-13H2,1-4H3
• InChIKey: BRPOADLGOFPKKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{9-ethyl-1-methyl-1H,3H,4H,9H-thiopyrano[3,4-b]indol-1-yl}ethyl)dimethylamine
• IUPAC Traditional name: tandamine
• Synonyms: Tandamine

Database IDs

• CAS Number: 42408-80-0
• PubChem SID: 162223985
• PubChem CID: 39187
• Unique Ingredient Identifier: 7516K9UGUG
• Wikipedia Title: Tandamine

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.27727735
• LogD (pH = 7.4): 1.7267493
• Log P: 3.5910244
• Molar Refractivity: 94.8129 cm^3
• Polarizability: 37.7464 Å^3
• Polar Surface Area: 8.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true