2-(methylsulfanyl)-5,6-dihydro-4H-1,3-thiazin-3-ium iodide

• ChemBase ID: 84425
• Molecular Formular: C5H10INS2
• Molecular Mass: 275.17407
• Monoisotopic Mass: 274.92993933
• SMILES: [NH+]1=C(SCCC1)SC.[I-]
• Canonical SMILES: CSC1=[NH+]CCCS1.[I-]
• InChI: InChI=1S/C5H9NS2.HI/c1-7-5-6-3-2-4-8-5;/h2-4H2,1H3;1H
• InChIKey: VQQSRLWMLUXINM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylsulfanyl)-5,6-dihydro-4H-1,3-thiazin-3-ium iodide
• IUPAC Traditional name: 2-(methylsulfanyl)-5,6-dihydro-4H-1,3-thiazin-3-ium iodide
• Synonyms: 2-(methylthio)-5,6-dihydro-4H-1,3-thiazin-3-ium iodide

Database IDs

• MDL Number: MFCD01191679
• PubChem SID: 162071541
• PubChem CID: 2782080

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 1.9915777
• LogD (pH = 7.4): 2.0709805
• Log P: 2.072093
• Molar Refractivity: 52.7421 cm^3
• Polarizability: 16.43124 Å^3
• Polar Surface Area: 13.97 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true