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

• ChemBase ID: 235528
• Molecular Formular: C10H13NS
• Molecular Mass: 179.28192
• Monoisotopic Mass: 179.07687042
• SMILES: N1c2c(SC(C1C)C)cccc2
• Canonical SMILES: CC1Nc2ccccc2SC1C
• InChI: InChI=1S/C10H13NS/c1-7-8(2)12-10-6-4-3-5-9(10)11-7/h3-8,11H,1-2H3
• InChIKey: RFRWCQZPTDJSPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethyl-3,4-dihydro-2H-1,4-benzothiazine
• IUPAC Traditional name: 2,3-dimethyl-3,4-dihydro-2H-1,4-benzothiazine
• Synonyms: 2,3-dimethyl-3,4-dihydro-2H-1,4-benzothiazine

Database IDs

• MDL Number: MFCD22196407
• PubChem SID: 164291438
• PubChem CID: 71755532

CALCULATED PROPERTIES

• Acid pKa: 19.561651
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.438905
• LogD (pH = 7.4): 2.4502106
• Log P: 2.4503565
• Molar Refractivity: 56.0547 cm^3
• Polarizability: 21.16964 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.154

Product Information

• Purity: 95%