2H-1,3-dithiole-2-thione

• ChemBase ID: 146066
• Molecular Formular: C3H2S3
• Molecular Mass: 134.24298
• Monoisotopic Mass: 133.93186306
• SMILES: c1csc(=S)s1
• Canonical SMILES: S=c1sccs1
• InChI: InChI=1S/C3H2S3/c4-3-5-1-2-6-3/h1-2H
• InChIKey: WYKJWNVWJOKVQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H-1,3-dithiole-2-thione
• IUPAC Traditional name: 1,3-dithiole-2-thione
• Synonyms: 1,3-Dithiole-2-thione; Vinylene trithiocarbonate; 1,3-二硫酸-2-硫因; 三硫代碳酸亚乙烯酯

Database IDs

• CAS Number: 930-35-8
• EC Number: 213-215-1
• MDL Number: MFCD00014536
• Beilstein Number: 105686
• PubChem SID: 24862036; 162240265; 24889968
• PubChem CID: 70254

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.3516302
• LogD (pH = 7.4): 2.3516302
• Log P: 2.3516302
• Molar Refractivity: 37.5093 cm^3
• Polarizability: 14.928506 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: yellow
• Melting Point: 48-50 °C; 48-50 °C(lit.)
• Flash Point: 113 °C; 235.4 °F

Safety Information

• RTECS: JP1292125
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99.0% (GC); 98%
• Grade: purum
• Empirical Formula (Hill Notation): C3H2S3

DETAILS

Sigma Aldrich - 358916

Packaging
1, 5 g in glass bottle

Sigma Aldrich - 94975

Other Notes
Key intermediate in TTF synthesis1