3-ethyl-2-methyl-4,5-dihydro-1,3-thiazol-3-ium iodide

• ChemBase ID: 138047
• Molecular Formular: C6H12INS
• Molecular Mass: 257.13565
• Monoisotopic Mass: 256.97351839
• SMILES: CC[N+]1=C(SCC1)C.[I-]
• Canonical SMILES: CC[N+]1=C(C)SCC1.[I-]
• InChI: InChI=1S/C6H12NS.HI/c1-3-7-4-5-8-6(7)2;/h3-5H2,1-2H3;1H/q+1;/p-1
• InChIKey: YURNHNOWSPDPEL-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-2-methyl-4,5-dihydro-1,3-thiazol-3-ium iodide
• IUPAC Traditional name: 3-ethyl-2-methyl-4,5-dihydro-1,3-thiazol-3-ium iodide
• Synonyms: 3-Ethyl-2-methyl-2-thiazolinium iodide; 3-乙基-2-甲基-2-噻唑碘化物

Database IDs

• CAS Number: 54654-71-6
• EC Number: 259-279-4
• MDL Number: MFCD00013343
• PubChem SID: 162232306
• PubChem CID: 108616

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -2.6773531
• LogD (pH = 7.4): -2.6773531
• Log P: -2.6773531
• Molar Refractivity: 49.7567 cm^3
• Polarizability: 15.168552 Å^3
• Polar Surface Area: 3.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191-193 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Empirical Formula (Hill Notation): C6H14INS