5H,6H,8H-imidazo[2,1-c][1,4]thiazine-3-carbaldehyde

• ChemBase ID: 52863
• Molecular Formular: C7H8N2OS
• Molecular Mass: 168.21622
• Monoisotopic Mass: 168.03573389
• SMILES: C1Cn2c(CS1)ncc2C=O
• Canonical SMILES: O=Cc1cnc2n1CCSC2
• InChI: InChI=1S/C7H8N2OS/c10-4-6-3-8-7-5-11-2-1-9(6)7/h3-4H,1-2,5H2
• InChIKey: RKHPMFNLYOWIRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5H,6H,8H-imidazo[2,1-c][1,4]thiazine-3-carbaldehyde
• IUPAC Traditional name: 5H,6H,8H-imidazo[2,1-c][1,4]thiazine-3-carbaldehyde
• Synonyms: 6,8-Dihydro-5H-imidazo[2,1-c][1,4]thiazine-3-carbaldehyde

Database IDs

• CAS Number: 623564-36-3
• MDL Number: MFCD17011834
• PubChem SID: 162057626
• PubChem CID: 11845088

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.029363712
• LogD (pH = 7.4): 0.015771197
• Log P: 0.016384322
• Molar Refractivity: 45.5261 cm^3
• Polarizability: 16.843496 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%