methyl[(4-methylthiophen-2-yl)methyl]amine

• ChemBase ID: 101176
• Molecular Formular: C7H11NS
• Molecular Mass: 141.23394
• Monoisotopic Mass: 141.06122036
• SMILES: s1c(cc(c1)C)CNC
• Canonical SMILES: CNCc1scc(c1)C
• InChI: InChI=1S/C7H11NS/c1-6-3-7(4-8-2)9-5-6/h3,5,8H,4H2,1-2H3
• InChIKey: JICZWIQRPDVYNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[(4-methylthiophen-2-yl)methyl]amine
• IUPAC Traditional name: methyl[(4-methylthiophen-2-yl)methyl]amine
• Synonyms: N-methyl(4-methylthien-2-yl)methylamine

Database IDs

• CAS Number: 886851-27-0
• MDL Number: MFCD08435851
• PubChem SID: 162087498
• PubChem CID: 18525716

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.1841047
• LogD (pH = 7.4): 0.044967093
• Log P: 1.9578974
• Molar Refractivity: 41.2371 cm^3
• Polarizability: 15.941367 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%