(5-methylthiophen-2-yl)methanamine

• ChemBase ID: 259127
• Molecular Formular: C6H9NS
• Molecular Mass: 127.20736
• Monoisotopic Mass: 127.04557029
• SMILES: s1c(ccc1C)CN
• Canonical SMILES: Cc1ccc(s1)CN
• InChI: InChI=1S/C6H9NS/c1-5-2-3-6(4-7)8-5/h2-3H,4,7H2,1H3
• InChIKey: XCBYYXLOEBELSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-methylthiophen-2-yl)methanamine
• IUPAC Traditional name: (5-methylthiophen-2-yl)methanamine
• Synonyms: (5-methylthiophen-2-yl)methanamine; 1-(5-methyl-2-thienyl)methanamine; 5-METHYLTHIOPHEN-2-YLMETHYLAMINE

Database IDs

• CAS Number: 104163-34-0
• MDL Number: MFCD00965306
• PubChem SID: 164315037
• PubChem CID: 4313442

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.2637534
• LogD (pH = 7.4): 0.0010358741
• Log P: 1.6577564
• Molar Refractivity: 36.4776 cm^3
• Polarizability: 14.102385 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.239

Product Information

• Purity: 95%; 98%