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

• ChemBase ID: 51176
• Molecular Formular: C16H15NS
• Molecular Mass: 253.362
• Monoisotopic Mass: 253.09252049
• SMILES: C12(Nc3c(S1)cccc3)Cc1c(CC2)cccc1
• Canonical SMILES: c1ccc2c(c1)CC1(CC2)Nc2c(S1)cccc2
• InChI: InChI=1S/C16H15NS/c1-2-6-13-11-16(10-9-12(13)5-1)17-14-7-3-4-8-15(14)18-16/h1-8,17H,9-11H2
• InChIKey: OKXSGHYNTIVBRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3',4'-dihydro-1'H,3H-spiro[1,3-benzothiazole-2,2'-naphthalene]
• IUPAC Traditional name: 3',4'-dihydro-1'H,3H-spiro[1,3-benzothiazole-2,2'-naphthalene]
• Synonyms: 3',4'-Dihydro-1'H,3H-spiro[1,3-benzothiazole-2,2'-naphthalene]

Database IDs

• MDL Number: MFCD16140280
• PubChem SID: 162055939
• PubChem CID: 50853192

CALCULATED PROPERTIES

• Acid pKa: 14.760232
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.1916413
• LogD (pH = 7.4): 4.1917543
• Log P: 4.191756
• Molar Refractivity: 79.5335 cm^3
• Polarizability: 29.902435 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 122 °C; 121-122°C

Safety Information

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

Product Information

• Purity: >95%