6-chloro-2-(methylsulfanyl)-1,3-benzoxazole

• ChemBase ID: 33398
• Molecular Formular: C8H6ClNOS
• Molecular Mass: 199.65734
• Monoisotopic Mass: 198.9858625
• SMILES: n1c(oc2c1ccc(c2)Cl)SC
• Canonical SMILES: CSc1nc2c(o1)cc(cc2)Cl
• InChI: InChI=1S/C8H6ClNOS/c1-12-8-10-6-3-2-5(9)4-7(6)11-8/h2-4H,1H3
• InChIKey: URXIJEWVHCFAHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-(methylsulfanyl)-1,3-benzoxazole
• IUPAC Traditional name: 6-chloro-2-(methylsulfanyl)-1,3-benzoxazole
• Synonyms: 6-Chloro-2-(methylthio)-1,3-benzoxazole

Database IDs

• MDL Number: MFCD11696461
• PubChem SID: 160996705
• PubChem CID: 25219184

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.236377
• LogD (pH = 7.4): 3.2363772
• Log P: 3.2363772
• Molar Refractivity: 49.7601 cm^3
• Polarizability: 20.614855 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false