methyl 5-(benzylsulfanyl)thiophene-2-carboxylate

• ChemBase ID: 247787
• Molecular Formular: C13H12O2S2
• Molecular Mass: 264.36318
• Monoisotopic Mass: 264.02787162
• SMILES: c1(sc(cc1)SCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(s1)SCc1ccccc1
• InChI: InChI=1S/C13H12O2S2/c1-15-13(14)11-7-8-12(17-11)16-9-10-5-3-2-4-6-10/h2-8H,9H2,1H3
• InChIKey: SWNLXZYFEGPGEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(benzylsulfanyl)thiophene-2-carboxylate
• IUPAC Traditional name: methyl 5-(benzylsulfanyl)thiophene-2-carboxylate
• Synonyms: methyl 5-(benzylsulfanyl)thiophene-2-carboxylate

Database IDs

• PubChem SID: 164303697
• PubChem CID: 71758304

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.3045125
• LogD (pH = 7.4): 4.3045125
• Log P: 4.3045125
• Molar Refractivity: 71.5538 cm^3
• Polarizability: 27.919043 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.023

Product Information

• Purity: 95%