trimethyl[2-(propanoylsulfanyl)ethyl]azanium chloride

• ChemBase ID: 134000
• Molecular Formular: C8H18ClNOS
• Molecular Mass: 211.75262
• Monoisotopic Mass: 211.07976288
• SMILES: CCC(=O)SCC[N+](C)(C)C.[Cl-]
• Canonical SMILES: CCC(=O)SCC[N+](C)(C)C.[Cl-]
• InChI: InChI=1S/C8H18NOS.ClH/c1-5-8(10)11-7-6-9(2,3)4;/h5-7H2,1-4H3;1H/q+1;/p-1
• InChIKey: DFQTUNIXEAAEKC-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: trimethyl[2-(propanoylsulfanyl)ethyl]azanium chloride
• IUPAC Traditional name: trimethyl[2-(propanoylsulfanyl)ethyl]azanium chloride
• Synonyms: Propionylthiocholine chloride

Database IDs

• CAS Number: 70496-34-3
• EC Number: 274-628-0
• MDL Number: MFCD00050234
• PubChem SID: 162228277; 24898358
• PubChem CID: 3018012

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -3.0256639
• LogD (pH = 7.4): -3.0256639
• Log P: -3.0256639
• Molar Refractivity: 62.4713 cm^3
• Polarizability: 20.103617 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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