3H-1,2-benzodithiol-3-one

• ChemBase ID: 151889
• Molecular Formular: C7H4OS2
• Molecular Mass: 168.23606
• Monoisotopic Mass: 167.97035675
• SMILES: c1ccc2c(c1)c(=O)ss2
• Canonical SMILES: O=c1ssc2c1cccc2
• InChI: InChI=1S/C7H4OS2/c8-7-5-3-1-2-4-6(5)9-10-7/h1-4H
• InChIKey: GZTYTTPPCAXUHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3H-1,2-benzodithiol-3-one
• IUPAC Traditional name: 1,2-benzodithiol-3-one
• Synonyms: 3H-1,2-Benzodithiol-3-one; 3H-1,2-苯并二硫醇-3-酮

Database IDs

• CAS Number: 1677-27-6
• EC Number: 216-829-8
• MDL Number: MFCD00134412
• Beilstein Number: 119513
• PubChem SID: 162246035; 24863388
• PubChem CID: 72707

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5303884
• LogD (pH = 7.4): 2.5303884
• Log P: 2.5303884
• Molar Refractivity: 44.002 cm^3
• Polarizability: 17.66281 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74-77 °C; 74-77 °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: ≥97.0% (GC); 97%
• Grade: purum
• Empirical Formula (Hill Notation): C7H4OS2

DETAILS

Sigma Aldrich - 375462

Packaging
5 g in glass bottle

Sigma Aldrich - 12343

Other Notes
Stable sulfur transfer reagent1