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

• ChemBase ID: 51294
• Molecular Formular: C11H13NS
• Molecular Mass: 191.29262
• Monoisotopic Mass: 191.07687042
• SMILES: C12(Nc3c(S1)cccc3)CCCC2
• Canonical SMILES: c1ccc2c(c1)SC1(N2)CCCC1
• InChI: InChI=1S/C11H13NS/c1-2-6-10-9(5-1)12-11(13-10)7-3-4-8-11/h1-2,5-6,12H,3-4,7-8H2
• InChIKey: VOYZBGVSNIQACE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 183-31-3
• MDL Number: MFCD01935547
• PubChem SID: 162056057
• PubChem CID: 12376233

CALCULATED PROPERTIES

• Acid pKa: 15.03682
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9888747
• LogD (pH = 7.4): 2.9890964
• Log P: 2.9890993
• Molar Refractivity: 58.9983 cm^3
• Polarizability: 22.279613 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50 - 52 °C; 50-52°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%