3-aminothiophen-2-yl acetate

• ChemBase ID: 91168
• Molecular Formular: C6H7NO2S
• Molecular Mass: 157.19028
• Monoisotopic Mass: 157.01974947
• SMILES: s1ccc(c1OC(=O)C)N
• Canonical SMILES: CC(=O)Oc1sccc1N
• InChI: InChI=1S/C6H7NO2S/c1-4(8)9-6-5(7)2-3-10-6/h2-3H,7H2,1H3
• InChIKey: DJPPDIYWNKBXMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-aminothiophen-2-yl acetate
• IUPAC Traditional name: 3-aminothiophen-2-yl acetate
• Synonyms: (3-Amino-2-thienyl)acetate

Database IDs

• MDL Number: MFCD08445662
• PubChem SID: 162077872
• PubChem CID: 26967128

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6980188
• LogD (pH = 7.4): 0.6980188
• Log P: 0.6980188
• Molar Refractivity: 38.1565 cm^3
• Polarizability: 14.621215 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true