2-(1,3-dithian-2-ylmethyl)(2-2H)-1,3-dithiane

• ChemBase ID: 162281
• Molecular Formular: C9H16S4
• Molecular Mass: 252.48334
• Monoisotopic Mass: 252.01348451
• SMILES: S1CCCSC1CC1SCCCS1
• Canonical SMILES: C1CSC(SC1)CC1SCCCS1
• InChI: InChI=1S/C9H16S4/c1-3-10-8(11-4-1)7-9-12-5-2-6-13-9/h8-9H,1-7H2
• InChIKey: DCJKPLNHQJEQOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-dithian-2-ylmethyl)(2-^2H)-1,3-dithiane
• IUPAC Traditional name: 2-(1,3-dithian-2-ylmethyl)(2-^2H)-1,3-dithiane
• Synonyms: 2-(m-Dithian-2-ylmethyl)-m-dithiane-2-d; Bis(1,3-dithian-2-yl)methane-d

Database IDs

• CAS Number: 31401-53-3
• PubChem SID: 162256416
• PubChem CID: 12280363

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.001579
• LogD (pH = 7.4): 3.001579
• Log P: 3.001579
• Molar Refractivity: 70.2552 cm^3
• Polarizability: 28.108055 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate