dimethyl[(methylsulfanyl)methylidene]azanium iodide

• ChemBase ID: 143403
• Molecular Formular: C4H10INS
• Molecular Mass: 231.09837
• Monoisotopic Mass: 230.95786833
• SMILES: C[N+](=CSC)C.[I-]
• Canonical SMILES: CSC=[N+](C)C.[I-]
• InChI: InChI=1S/C4H10NS.HI/c1-5(2)4-6-3;/h4H,1-3H3;1H/q+1;/p-1
• InChIKey: BPBAGFOLLWBKGJ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl[(methylsulfanyl)methylidene]azanium iodide
• IUPAC Traditional name: dimethyl[(methylsulfanyl)methylidene]azanium iodide
• Synonyms: N,N-Dimethyl-N-(methylsulfanylmethylene)ammonium iodide; N,N-二甲基-N-(甲基硫烷基亚甲基)碘化铵

Database IDs

• CAS Number: 29085-13-0
• MDL Number: MFCD17015287
• PubChem SID: 162237623
• PubChem CID: 12347574

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -2.6516495
• LogD (pH = 7.4): -2.6516495
• Log P: -2.6516495
• Molar Refractivity: 42.2834 cm^3
• Polarizability: 12.20975 Å^3
• Polar Surface Area: 3.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122-126 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 41
• Safety Statements: 26
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H318
• GHS Precautionary statements: P280-P305 + P351 + P338

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C4H10INS

DETAILS

Sigma Aldrich - 728659

Packaging
10 g in glass bottle