(5-methylthiophen-2-yl)methyl benzoate

• ChemBase ID: 148018
• Molecular Formular: C13H12O2S
• Molecular Mass: 232.29818
• Monoisotopic Mass: 232.05580062
• SMILES: Cc1ccc(s1)COC(=O)c1ccccc1
• Canonical SMILES: Cc1ccc(s1)COC(=O)c1ccccc1
• InChI: InChI=1S/C13H12O2S/c1-10-7-8-12(16-10)9-15-13(14)11-5-3-2-4-6-11/h2-8H,9H2,1H3
• InChIKey: OYCPSLZIFRQTQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-methylthiophen-2-yl)methyl benzoate
• IUPAC Traditional name: (5-methylthiophen-2-yl)methyl benzoate
• Synonyms: 5-Methyl-2-thienylmethyl benzoate; 5-甲基-2-噻吩基甲基苯甲酸酯

Database IDs

• CAS Number: 157890-50-1
• MDL Number: MFCD00075114
• PubChem SID: 162242198
• PubChem CID: 3626835

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.2599382
• LogD (pH = 7.4): 4.2599382
• Log P: 4.2599382
• Molar Refractivity: 64.6421 cm^3
• Polarizability: 24.750826 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 90%
• Grade: technical grade
• Empirical Formula (Hill Notation): C13H12O2S