1-(5-methanesulfinyl-2-methoxy-4-methylphenyl)propan-2-amine

• ChemBase ID: 129945
• Molecular Formular: C12H19NO2S
• Molecular Mass: 241.34976
• Monoisotopic Mass: 241.11364985
• SMILES: COc1cc(C)c(cc1CC(C)N)S(=O)C
• Canonical SMILES: COc1cc(C)c(cc1CC(N)C)S(=O)C
• InChI: InChI=1S/C12H19NO2S/c1-8-5-11(15-3)10(6-9(2)13)7-12(8)16(4)14/h5,7,9H,6,13H2,1-4H3
• InChIKey: LMQLBXOYCGXTOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-methanesulfinyl-2-methoxy-4-methylphenyl)propan-2-amine
• IUPAC Traditional name: tomso
• Synonyms: TOMSO

Database IDs

• PubChem SID: 162224231
• PubChem CID: 15915372
• Chemspider ID: 21106387
• Wikipedia Title: TOMSO

CALCULATED PROPERTIES

• Acid pKa: 19.400614
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1132317
• LogD (pH = 7.4): -1.3637767
• Log P: 0.8934153
• Molar Refractivity: 69.5712 cm^3
• Polarizability: 27.019197 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true