3',4',4'a,5',6',7',8',8'a-octahydro-1'H,3H-spiro[1,3-benzothiazole-2,2'-naphthalene]

• ChemBase ID: 51280
• Molecular Formular: C16H21NS
• Molecular Mass: 259.40964
• Monoisotopic Mass: 259.13947068
• SMILES: C12(Nc3c(S1)cccc3)CC1C(CC2)CCCC1
• Canonical SMILES: C1CCC2C(C1)CC1(CC2)Nc2c(S1)cccc2
• InChI: InChI=1S/C16H21NS/c1-2-6-13-11-16(10-9-12(13)5-1)17-14-7-3-4-8-15(14)18-16/h3-4,7-8,12-13,17H,1-2,5-6,9-11H2
• InChIKey: PPOXRMLBHCJICS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3',4',4'a,5',6',7',8',8'a-octahydro-1'H,3H-spiro[1,3-benzothiazole-2,2'-naphthalene]
• IUPAC Traditional name: 3',4',4'a,5',6',7',8',8'a-octahydro-1'H,3H-spiro[1,3-benzothiazole-2,2'-naphthalene]
• Synonyms: 3',4',4'a,5',6',7',8',8'a-Octahydro-1'H,3H-spiro[1,3-benzothiazole-2,2'-naphthalene]

Database IDs

• MDL Number: MFCD16140312
• PubChem SID: 162056043
• PubChem CID: 50853222

CALCULATED PROPERTIES

• LogD (pH = 5.5): 4.4328394
• LogD (pH = 7.4): 4.433114
• Log P: 4.4331174
• Molar Refractivity: 80.0963 cm^3
• Polarizability: 30.771059 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 15.01922
• H Acceptors: 1
• H Donor: 1

PROPERTIES

Physical Property

• Melting Point: 55 - 58 °C; 55-58°C

Safety Information

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

Product Information

• Purity: >95%