2-phenyl-1,3-dithiane

• ChemBase ID: 149878
• Molecular Formular: C10H12S2
• Molecular Mass: 196.33228
• Monoisotopic Mass: 196.03804238
• SMILES: c1ccc(cc1)C1SCCCS1
• Canonical SMILES: C1CSC(SC1)c1ccccc1
• InChI: InChI=1S/C10H12S2/c1-2-5-9(6-3-1)10-11-7-4-8-12-10/h1-3,5-6,10H,4,7-8H2
• InChIKey: GXKPARDRBFURON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-1,3-dithiane
• IUPAC Traditional name: m-dithiane, 2-phenyl-
• Synonyms: 2-Phenyl-1,3-dithiane; 2-苯基-1,3-二噻烷

Database IDs

• CAS Number: 5425-44-5
• EC Number: 226-568-1
• MDL Number: MFCD00006656
• PubChem SID: 24856897; 162244040
• PubChem CID: 21547

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.4112694
• LogD (pH = 7.4): 3.4112694
• Log P: 3.4112694
• Molar Refractivity: 58.4988 cm^3
• Polarizability: 23.123304 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72-74 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H12S2

DETAILS

Sigma Aldrich - 279617

Application
A versatile acyl anion equivalent.1,2
Packaging
5, 25 g in glass bottle