2-(5-methylthiophen-2-yl)ethan-1-amine

• ChemBase ID: 30773
• Molecular Formular: C7H11NS
• Molecular Mass: 141.23394
• Monoisotopic Mass: 141.06122036
• SMILES: s1c(ccc1C)CCN
• Canonical SMILES: Cc1ccc(s1)CCN
• InChI: InChI=1S/C7H11NS/c1-6-2-3-7(9-6)4-5-8/h2-3H,4-5,8H2,1H3
• InChIKey: VAYWLNRNWZOIAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-methylthiophen-2-yl)ethan-1-amine
• IUPAC Traditional name: 2-(5-methylthiophen-2-yl)ethanamine
• Synonyms: 2-(5-methyl-2-thienyl)ethanamine; 2-(5-Methyl-thiophen-2-yl)-ethylamine

Database IDs

• CAS Number: 30433-92-2
• MDL Number: MFCD08059759
• PubChem SID: 160994080
• PubChem CID: 14788189

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.0528661
• LogD (pH = 7.4): -0.2175921
• Log P: 1.9464177
• Molar Refractivity: 41.343 cm^3
• Polarizability: 15.864782 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false