5,6,7,8-tetrahydrospiro[3,1-benzothiazine-4,1'-cyclohexane]-2-amine

• ChemBase ID: 252176
• Molecular Formular: C13H20N2S
• Molecular Mass: 236.3763
• Monoisotopic Mass: 236.13471965
• SMILES: N1=C(SC2(C3=C1CCCC3)CCCCC2)N
• Canonical SMILES: NC1=NC2=C(C3(S1)CCCCC3)CCCC2
• InChI: InChI=1S/C13H20N2S/c14-12-15-11-7-3-2-6-10(11)13(16-12)8-4-1-5-9-13/h1-9H2,(H2,14,15)
• InChIKey: NQAWQTUJTNVDCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6,7,8-tetrahydrospiro[3,1-benzothiazine-4,1'-cyclohexane]-2-amine
• IUPAC Traditional name: 5,6,7,8-tetrahydrospiro[3,1-benzothiazine-4,1'-cyclohexane]-2-amine
• Synonyms: 5,6,7,8-tetrahydrospiro[3,1-benzothiazine-4,1'-cyclohexan]-2-amine

Database IDs

• CAS Number: 5778-24-5
• MDL Number: MFCD00233438
• PubChem SID: 164308086
• PubChem CID: 206650

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6379622
• LogD (pH = 7.4): 1.6449553
• Log P: 2.997023
• Molar Refractivity: 70.8155 cm^3
• Polarizability: 27.20173 Å^3
• Polar Surface Area: 38.38 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.739

Product Information

• Purity: 95%