ethyl 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]acetate

• ChemBase ID: 33410
• Molecular Formular: C11H10ClNO3S
• Molecular Mass: 271.72
• Monoisotopic Mass: 271.00699187
• SMILES: n1c(oc2c1cc(cc2)Cl)SCC(=O)OCC
• Canonical SMILES: CCOC(=O)CSc1nc2c(o1)ccc(c2)Cl
• InChI: InChI=1S/C11H10ClNO3S/c1-2-15-10(14)6-17-11-13-8-5-7(12)3-4-9(8)16-11/h3-5H,2,6H2,1H3
• InChIKey: BQHXRIVUWVRFII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]acetate
• IUPAC Traditional name: ethyl 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]acetate
• Synonyms: Ethyl [(5-chloro-1,3-benzoxazol-2-yl)thio]acetate

Database IDs

• MDL Number: MFCD00127440
• PubChem SID: 160996717
• PubChem CID: 1475252

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9057286
• LogD (pH = 7.4): 2.9057286
• Log P: 2.9057286
• Molar Refractivity: 65.51 cm^3
• Polarizability: 26.940147 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false