3,4-dihydro-2H-1,4-benzothiazine hydrochloride

• ChemBase ID: 23988
• Molecular Formular: C8H10ClNS
• Molecular Mass: 187.6897
• Monoisotopic Mass: 187.02224801
• SMILES: N1c2c(SCC1)cccc2.Cl
• Canonical SMILES: C1CNc2c(S1)cccc2.Cl
• InChI: InChI=1S/C8H9NS.ClH/c1-2-4-8-7(3-1)9-5-6-10-8;/h1-4,9H,5-6H2;1H
• InChIKey: QGKOQTWJEFPXNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dihydro-2H-1,4-benzothiazine hydrochloride
• IUPAC Traditional name: 3,4-dihydro-2H-1,4-benzothiazine hydrochloride
• Synonyms: 3,4-Dihydro-2H-benzo[1,4]thiazine hydrochloride

Database IDs

• MDL Number: MFCD01663283
• PubChem SID: 160987295
• PubChem CID: 16192655

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.6303296
• LogD (pH = 7.4): 1.6428685
• Log P: 1.6430308
• Molar Refractivity: 47.2449 cm^3
• Polarizability: 17.477505 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false