3H-spiro[1,3-benzothiazole-2,1'-cyclohexane]

• ChemBase ID: 50990
• Molecular Formular: C12H15NS
• Molecular Mass: 205.3192
• Monoisotopic Mass: 205.09252049
• SMILES: C12(Nc3c(S1)cccc3)CCCCC2
• Canonical SMILES: C1CCC2(CC1)Nc1c(S2)cccc1
• InChI: InChI=1S/C12H15NS/c1-4-8-12(9-5-1)13-10-6-2-3-7-11(10)14-12/h2-3,6-7,13H,1,4-5,8-9H2
• InChIKey: KFQBMGYBVHJESL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 182-53-6
• MDL Number: MFCD00022809
• PubChem SID: 162055753
• PubChem CID: 352218

CALCULATED PROPERTIES

• Acid pKa: 15.036822
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.4334118
• LogD (pH = 7.4): 3.4336646
• Log P: 3.433668
• Molar Refractivity: 63.5993 cm^3
• Polarizability: 24.125374 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113 °C; 111-113°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%