octahydro-2H-1,4-benzothiazine

• ChemBase ID: 236157
• Molecular Formular: C8H15NS
• Molecular Mass: 157.2764
• Monoisotopic Mass: 157.09252049
• SMILES: N1C2C(SCC1)CCCC2
• Canonical SMILES: C1CCC2C(C1)SCCN2
• InChI: InChI=1S/C8H15NS/c1-2-4-8-7(3-1)9-5-6-10-8/h7-9H,1-6H2
• InChIKey: WBNHBYBUEYNWRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octahydro-2H-1,4-benzothiazine
• IUPAC Traditional name: octahydro-2H-1,4-benzothiazine
• Synonyms: octahydro-2H-1,4-benzothiazine

Database IDs

• MDL Number: MFCD20278771
• PubChem SID: 164292067
• PubChem CID: 12638752

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.6374029
• LogD (pH = 7.4): -0.6776749
• Log P: 1.5569249
• Molar Refractivity: 46.1091 cm^3
• Polarizability: 18.605055 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.818

Product Information

• Purity: 95%