2-[2-(1,3-dithian-2-yl)ethyl]-1,3-dithiane

• ChemBase ID: 302448
• Molecular Formular: C10H18S4
• Molecular Mass: 266.50992
• Monoisotopic Mass: 266.02913458
• SMILES: C1CSC(SC1)CCC1SCCCS1
• Canonical SMILES: C1CSC(SC1)CCC1SCCCS1
• InChI: InChI=1S/C10H18S4/c1-5-11-9(12-6-1)3-4-10-13-7-2-8-14-10/h9-10H,1-8H2
• InChIKey: RVIPSMFHRZBJRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(1,3-dithian-2-yl)ethyl]-1,3-dithiane
• IUPAC Traditional name: 2-[2-(1,3-dithian-2-yl)ethyl]-1,3-dithiane
• Synonyms: 1,2-Bis(1,3-dithian-2-yl)ethane; 2,2'-Ethylenebis(1,3-dithiane); 2,2'-乙烯双(1,3-二噻烷)

Database IDs

• CAS Number: 14947-53-6
• EC Number: 239-022-2
• MDL Number: MFCD00040467
• Beilstein Number: 1237944

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.321987
• LogD (pH = 7.4): 3.321987
• Log P: 3.321987
• Molar Refractivity: 75.5342 cm^3
• Polarizability: 29.956139 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132-135°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98+%