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

• ChemBase ID: 51285
• Molecular Formular: C18H19NS
• Molecular Mass: 281.41516
• Monoisotopic Mass: 281.12382061
• SMILES: C12(Nc3c(S1)cccc3)CCC(CC2)c1ccccc1
• Canonical SMILES: c1ccc(cc1)C1CCC2(CC1)Nc1c(S2)cccc1
• InChI: InChI=1S/C18H19NS/c1-2-6-14(7-3-1)15-10-12-18(13-11-15)19-16-8-4-5-9-17(16)20-18/h1-9,15,19H,10-13H2
• InChIKey: PRHSHSBELQVCKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4'-phenyl-3H-spiro[1,3-benzothiazole-2,1'-cyclohexane]
• IUPAC Traditional name: 4'-phenyl-3H-spiro[1,3-benzothiazole-2,1'-cyclohexane]
• Synonyms: 4'-Phenyl-3H-spiro[1,3-benzothiazole-2,1'-cyclohexane]

Database IDs

• MDL Number: MFCD16140316
• PubChem SID: 162056048
• PubChem CID: 14269660

CALCULATED PROPERTIES

• Acid pKa: 15.034216
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.8542414
• LogD (pH = 7.4): 4.854488
• Log P: 4.8544908
• Molar Refractivity: 88.2429 cm^3
• Polarizability: 33.678215 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 111 °C; 110-111°C

Safety Information

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

Product Information

• Purity: >95%