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

• ChemBase ID: 125330
• Molecular Formular: C11H17NO2S
• Molecular Mass: 227.32318
• Monoisotopic Mass: 227.09799979
• SMILES: CSc1cc(OC)c(cc1OC)CCN
• Canonical SMILES: NCCc1cc(OC)c(cc1OC)SC
• InChI: InChI=1S/C11H17NO2S/c1-13-9-7-11(15-3)10(14-2)6-8(9)4-5-12/h6-7H,4-5,12H2,1-3H3
• InChIKey: UPZMYCMLLQTYEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2,5-dimethoxy-4-(methylsulfanyl)phenyl]ethan-1-amine
• IUPAC Traditional name: 2-[2,5-dimethoxy-4-(methylsulfanyl)phenyl]ethanamine
• Synonyms: 2C-T

Database IDs

• CAS Number: 61638-09-3
• PubChem SID: 162219680
• PubChem CID: 12315927
• CHEMBL: 127252
• Chemspider ID: 10438674
• Wikipedia Title: 2C-T

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3032264
• LogD (pH = 7.4): -0.5180661
• Log P: 1.7005501
• Molar Refractivity: 64.9717 cm^3
• Polarizability: 25.382547 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true