2-[3,5-dimethoxy-4-(propylsulfanyl)phenyl]ethan-1-amine

• ChemBase ID: 129875
• Molecular Formular: C13H21NO2S
• Molecular Mass: 255.37634
• Monoisotopic Mass: 255.12929992
• SMILES: COc1cc(cc(OC)c1SCCC)CCN
• Canonical SMILES: CCCSc1c(OC)cc(cc1OC)CCN
• InChI: InChI=1S/C13H21NO2S/c1-4-7-17-13-11(15-2)8-10(5-6-14)9-12(13)16-3/h8-9H,4-7,14H2,1-3H3
• InChIKey: BQFDSMXQCJFKCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3,5-dimethoxy-4-(propylsulfanyl)phenyl]ethan-1-amine
• IUPAC Traditional name: thioproscaline
• Synonyms: Thioproscaline

Database IDs

• CAS Number: 90109-55-0
• PubChem SID: 162224161
• PubChem CID: 44349931
• CHEMBL: 127855
• Chemspider ID: 21106393
• Wikipedia Title: Thioproscaline

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5314045
• LogD (pH = 7.4): 0.20669557
• Log P: 2.4761024
• Molar Refractivity: 74.2935 cm^3
• Polarizability: 29.073593 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true