2-[4-(butylsulfanyl)-3,5-dimethoxyphenyl]ethan-1-amine

• ChemBase ID: 129861
• Molecular Formular: C14H23NO2S
• Molecular Mass: 269.40292
• Monoisotopic Mass: 269.14494998
• SMILES: COc1cc(cc(OC)c1SCCCC)CCN
• Canonical SMILES: CCCCSc1c(OC)cc(cc1OC)CCN
• InChI: InChI=1S/C14H23NO2S/c1-4-5-8-18-14-12(16-2)9-11(6-7-15)10-13(14)17-3/h9-10H,4-8,15H2,1-3H3
• InChIKey: CPNWMHCBHUXITO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(butylsulfanyl)-3,5-dimethoxyphenyl]ethan-1-amine
• IUPAC Traditional name: thiobuscaline
• Synonyms: Thiobuscaline

Database IDs

• CAS Number: 90109-57-2
• PubChem SID: 162224147
• PubChem CID: 44349865
• CHEMBL: 123840
• Chemspider ID: 21106390
• Wikipedia Title: Thiobuscaline

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.08683572
• LogD (pH = 7.4): 0.65126604
• Log P: 2.9206712
• Molar Refractivity: 78.8945 cm^3
• Polarizability: 30.917141 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true