1-{[4-(thiolan-1-ium-1-ylmethyl)phenyl]methyl}thiolan-1-ium dichloride

• ChemBase ID: 138105
• Molecular Formular: C16H24Cl2S2
• Molecular Mass: 351.39776
• Monoisotopic Mass: 350.06964813
• SMILES: c1cc(ccc1C[S+]1CCCC1)C[S+]1CCCC1.[Cl-].[Cl-]
• Canonical SMILES: C1CC[S+](C1)Cc1ccc(cc1)C[S+]1CCCC1.[Cl-].[Cl-]
• InChI: InChI=1S/C16H24S2.2ClH/c1-2-10-17(9-1)13-15-5-7-16(8-6-15)14-18-11-3-4-12-18;;/h5-8H,1-4,9-14H2;2*1H/q+2;;/p-2
• InChIKey: FAISJBNZYMVNGR-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[4-(thiolan-1-ium-1-ylmethyl)phenyl]methyl}thiolan-1-ium dichloride
• IUPAC Traditional name: 1-{[4-(thiolan-1-ium-1-ylmethyl)phenyl]methyl}thiolan-1-ium dichloride
• Synonyms: p-Xylylenebis(tetrahydrothiophenium chloride); 对二甲苯双(四氢噻吩鎓氯化物)

Database IDs

• CAS Number: 52547-07-6
• MDL Number: MFCD00134439
• PubChem SID: 162232363
• PubChem CID: 10871845

CALCULATED PROPERTIES

• Acid pKa: 17.07708
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.5101662
• LogD (pH = 7.4): 1.5101662
• Log P: 1.5101662
• Molar Refractivity: 83.3506 cm^3
• Polarizability: 34.17206 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157-161 °C(lit.)

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

Product Information

• Purity: ≥98%; 90%
• Grade: technical grade
• Empirical Formula (Hill Notation): C16H24Cl2S2

DETAILS

Sigma Aldrich - 377082

Application
Poly(p-phenylene vinylene) precursor.1