3H-spiro[1,3-benzothiazole-2,4'-oxane]

• ChemBase ID: 51295
• Molecular Formular: C11H13NOS
• Molecular Mass: 207.29202
• Monoisotopic Mass: 207.07178504
• SMILES: C12(Nc3c(S1)cccc3)CCOCC2
• Canonical SMILES: O1CCC2(CC1)Nc1c(S2)cccc1
• InChI: InChI=1S/C11H13NOS/c1-2-4-10-9(3-1)12-11(14-10)5-7-13-8-6-11/h1-4,12H,5-8H2
• InChIKey: BZAXEPUVRHNBAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3H-spiro[1,3-benzothiazole-2,4'-oxane]
• IUPAC Traditional name: 3H-spiro[1,3-benzothiazole-2,4'-oxane]
• Synonyms: 3H-Spiro[1,3-benzothiazole-2,4'-oxane]

Database IDs

• MDL Number: MFCD16140318
• PubChem SID: 162056058
• PubChem CID: 12707242

CALCULATED PROPERTIES

• Acid pKa: 14.767873
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4735188
• LogD (pH = 7.4): 2.4736712
• Log P: 2.473673
• Molar Refractivity: 60.0126 cm^3
• Polarizability: 22.95601 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101 °C; 99-101°C

Safety Information

• Storage Condition: Store under N2
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%