2-(methylsulfanyl)-4,5-dihydro-1,3-thiazole hydroiodide

• ChemBase ID: 78813
• Molecular Formular: C4H8INS2
• Molecular Mass: 261.14749
• Monoisotopic Mass: 260.91428926
• SMILES: N1=C(SCC1)SC.I
• Canonical SMILES: CSC1=NCCS1.I
• InChI: InChI=1S/C4H7NS2.HI/c1-6-4-5-2-3-7-4;/h2-3H2,1H3;1H
• InChIKey: ZQQFSKYVOMMSPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylsulfanyl)-4,5-dihydro-1,3-thiazole hydroiodide
• IUPAC Traditional name: 2-(methylsulfanyl)-4,5-dihydro-1,3-thiazole hydroiodide
• Synonyms: 2-(methylthio)-4,5-dihydro-1,3-thiazole hydroiodide

Database IDs

• MDL Number: MFCD00218224
• PubChem SID: 162043576
• PubChem CID: 2774302

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8249121
• LogD (pH = 7.4): 1.8558171
• Log P: 1.8562257
• Molar Refractivity: 36.8158 cm^3
• Polarizability: 14.275533 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true