ethyl (1,3-benzothiazol-2-ylsulfanyl)formate

• ChemBase ID: 111681
• Molecular Formular: C10H9NO2S2
• Molecular Mass: 239.31396
• Monoisotopic Mass: 239.00747053
• SMILES: CCOC(=O)Sc1nc2c(s1)cccc2
• Canonical SMILES: CCOC(=O)Sc1nc2c(s1)cccc2
• InChI: InChI=1S/C10H9NO2S2/c1-2-13-10(12)15-9-11-7-5-3-4-6-8(7)14-9/h3-6H,2H2,1H3
• InChIKey: RJODZEZZGSEDHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (1,3-benzothiazol-2-ylsulfanyl)formate
• IUPAC Traditional name: ethyl (1,3-benzothiazol-2-ylsulfanyl)formate
• Synonyms: 2-CARBETHOXYTHIOBENZTHIAZOLE

Database IDs

• PubChem SID: 162106590
• PubChem CID: 4119074

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8556347
• LogD (pH = 7.4): 3.8556364
• Log P: 3.8556364
• Molar Refractivity: 60.5499 cm^3
• Polarizability: 25.022552 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05220350

MP Biomedicals Rare Chemical collection