methyl 5-tert-butyl-3-(chloromethyl)thiophene-2-carboxylate

• ChemBase ID: 85903
• Molecular Formular: C11H15ClO2S
• Molecular Mass: 246.7536
• Monoisotopic Mass: 246.0481284
• SMILES: s1c(c(CCl)cc1C(C)(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1sc(cc1CCl)C(C)(C)C
• InChI: InChI=1S/C11H15ClO2S/c1-11(2,3)8-5-7(6-12)9(15-8)10(13)14-4/h5H,6H2,1-4H3
• InChIKey: NFZZRCUNYOSAMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-tert-butyl-3-(chloromethyl)thiophene-2-carboxylate
• IUPAC Traditional name: methyl 5-tert-butyl-3-(chloromethyl)thiophene-2-carboxylate
• Synonyms: Methyl 5-(tert-butyl)-3-(chloromethyl)thiophene-2-carboxylate

Database IDs

• CAS Number: 252914-61-7
• MDL Number: MFCD01567019
• PubChem SID: 162073019
• PubChem CID: 615834

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.1543417
• LogD (pH = 7.4): 4.1543417
• Log P: 4.1543417
• Molar Refractivity: 63.2901 cm^3
• Polarizability: 24.416517 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant