2-[4-(ethylsulfanyl)-2,5-dimethoxyphenyl]ethan-1-amine hydrochloride

• ChemBase ID: 179972
• Molecular Formular: C12H20ClNO2S
• Molecular Mass: 277.8107
• Monoisotopic Mass: 277.09032757
• SMILES: NCCc1c(cc(c(c1)OC)SCC)OC.Cl
• Canonical SMILES: NCCc1cc(OC)c(cc1OC)SCC.Cl
• InChI: InChI=1S/C12H19NO2S.ClH/c1-4-16-12-8-10(14-2)9(5-6-13)7-11(12)15-3;/h7-8H,4-6,13H2,1-3H3;1H
• InChIKey: SMKRCPGGWNAUJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(ethylsulfanyl)-2,5-dimethoxyphenyl]ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-[4-(ethylsulfanyl)-2,5-dimethoxyphenyl]ethanamine hydrochloride
• Synonyms: 2,5-Dimethoxy-4-ethylthiophenethyl amine HCl

Database IDs

• CAS Number: 207740-24-7
• PubChem SID: 164235882
• PubChem CID: 24820239

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0501509
• LogD (pH = 7.4): -0.26445007
• Log P: 1.95358
• Molar Refractivity: 69.7695 cm^3
• Polarizability: 27.225592 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true