methyl 3-(thiophen-2-yl)propanoate

• ChemBase ID: 174348
• Molecular Formular: C8H10O2S
• Molecular Mass: 170.2288
• Monoisotopic Mass: 170.04015056
• SMILES: c1csc(c1)CCC(=O)OC
• Canonical SMILES: COC(=O)CCc1cccs1
• InChI: InChI=1S/C8H10O2S/c1-10-8(9)5-4-7-3-2-6-11-7/h2-3,6H,4-5H2,1H3
• InChIKey: USTRJLXKHMURIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(thiophen-2-yl)propanoate
• IUPAC Traditional name: methyl 3-(thiophen-2-yl)propanoate
• Synonyms: 3-(Thiophen-2-yl)propionic Acid Methyl Ester; Methyl 3-[2-Thienyl)propanoate

Database IDs

• CAS Number: 16862-05-8
• PubChem SID: 164230258
• PubChem CID: 566367

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1143382
• LogD (pH = 7.4): 2.1143382
• Log P: 2.1143382
• Molar Refractivity: 43.7796 cm^3
• Polarizability: 17.134825 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Colourless Oil