[4-(phenoxymethyl)thiophen-2-yl]methanamine

• ChemBase ID: 306937
• Molecular Formular: C12H13NOS
• Molecular Mass: 219.30272
• Monoisotopic Mass: 219.07178504
• SMILES: c1(csc(c1)CN)COc1ccccc1
• Canonical SMILES: NCc1scc(c1)COc1ccccc1
• InChI: InChI=1S/C12H13NOS/c13-7-12-6-10(9-15-12)8-14-11-4-2-1-3-5-11/h1-6,9H,7-8,13H2
• InChIKey: VZQAPXJGWQUIMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(phenoxymethyl)thiophen-2-yl]methanamine
• IUPAC Traditional name: [4-(phenoxymethyl)thiophen-2-yl]methanamine
• Synonyms: 1-[4-(phenoxymethyl)-2-thienyl]methanamine

Database IDs

• MDL Number: MFCD06803353

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.28889695
• LogD (pH = 7.4): 1.1096407
• Log P: 2.5786974
• Molar Refractivity: 62.4971 cm^3
• Polarizability: 24.452713 Å^3
• Polar Surface Area: 35.25 Å^2