2-(2-methylpropyl)-1,3-dithiane

• ChemBase ID: 295704
• Molecular Formular: C8H16S2
• Molecular Mass: 176.34264
• Monoisotopic Mass: 176.06934251
• SMILES: CC(C)CC1SCCCS1
• Canonical SMILES: CC(CC1SCCCS1)C
• InChI: InChI=1S/C8H16S2/c1-7(2)6-8-9-4-3-5-10-8/h7-8H,3-6H2,1-2H3
• InChIKey: WGIHYSKTNRQNHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methylpropyl)-1,3-dithiane
• IUPAC Traditional name: 2-(2-methylpropyl)-1,3-dithiane
• Synonyms: 2-Isobutyl-1,3-dithiane; 2-异丁基-1,3-二噻烷

Database IDs

• CAS Number: 69824-23-3
• MDL Number: MFCD00040290
• PubChem SID: 180681235
• PubChem CID: 7567618

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.0690129
• LogD (pH = 7.4): 3.0690129
• Log P: 3.0690129
• Molar Refractivity: 52.4188 cm^3
• Polarizability: 20.879124 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.5315

Safety Information

• Storage Warning: Hygroscopic
• TSCA Listed: 否

Product Information

• Purity: 97%