[(5-methylthiophen-2-yl)methyl](prop-2-en-1-yl)amine

• ChemBase ID: 312659
• Molecular Formular: C9H13NS
• Molecular Mass: 167.27122
• Monoisotopic Mass: 167.07687042
• SMILES: s1c(ccc1C)CNCC=C
• Canonical SMILES: Cc1ccc(s1)CNCC=C
• InChI: InChI=1S/C9H13NS/c1-3-6-10-7-9-5-4-8(2)11-9/h3-5,10H,1,6-7H2,2H3
• InChIKey: PRNNQJGGDNDFLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5-methylthiophen-2-yl)methyl](prop-2-en-1-yl)amine
• IUPAC Traditional name: [(5-methylthiophen-2-yl)methyl](prop-2-en-1-yl)amine
• Synonyms: N-[(5-methyl-2-thienyl)methyl]-2-propen-1-amine

Database IDs

• CAS Number: 893569-89-6
• MDL Number: MFCD07406271

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.116769
• LogD (pH = 7.4): 1.4711093
• Log P: 2.8215866
• Molar Refractivity: 50.4149 cm^3
• Polarizability: 19.394377 Å^3
• Polar Surface Area: 12.03 Å^2