methyl 5-methylthiophene-3-carboxylate

• ChemBase ID: 71757
• Molecular Formular: C7H8O2S
• Molecular Mass: 156.20222
• Monoisotopic Mass: 156.0245005
• SMILES: s1cc(cc1C)C(=O)OC
• Canonical SMILES: COC(=O)c1csc(c1)C
• InChI: InChI=1S/C7H8O2S/c1-5-3-6(4-10-5)7(8)9-2/h3-4H,1-2H3
• InChIKey: DSVLFSAWVFGCEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-methylthiophene-3-carboxylate
• IUPAC Traditional name: methyl 5-methylthiophene-3-carboxylate
• Synonyms: Methyl 5-methylthiophene-3-carboxylate

Database IDs

• PubChem SID: 162103699
• PubChem CID: 4644182

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4030256
• LogD (pH = 7.4): 2.4030256
• Log P: 2.4030256
• Molar Refractivity: 40.2454 cm^3
• Polarizability: 15.22014 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT