1-[4-methyl-2,5-bis(methylsulfanyl)phenyl]propan-2-amine

• ChemBase ID: 126174
• Molecular Formular: C12H19NS2
• Molecular Mass: 241.41596
• Monoisotopic Mass: 241.09589161
• SMILES: CSc1cc(C)c(cc1CC(C)N)SC
• Canonical SMILES: CSc1cc(C)c(cc1CC(N)C)SC
• InChI: InChI=1S/C12H19NS2/c1-8-5-12(15-4)10(6-9(2)13)7-11(8)14-3/h5,7,9H,6,13H2,1-4H3
• InChIKey: XFCQINWERPNOHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-methyl-2,5-bis(methylsulfanyl)phenyl]propan-2-amine
• IUPAC Traditional name: bis-tom
• Synonyms: 4-Methyl-2,5-dimethylthio-amphetamine; 4,alpha-Dimethyl-2,5-dimethylthiophenyl)ethan-alpha-methylamine; Bis-TOM

Database IDs

• CAS Number: 765225-27-2
• PubChem SID: 162220515
• PubChem CID: 15915353
• CHEMBL: 464850
• Chemspider ID: 21106269
• Wikipedia Title: Bis-TOM

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 0.5566747
• LogD (pH = 7.4): 1.1335628
• Log P: 3.5741062
• Molar Refractivity: 74.2642 cm^3
• Polarizability: 28.866524 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 1