1,3-dithiolane-2-thione

• ChemBase ID: 146776
• Molecular Formular: C3H4S3
• Molecular Mass: 136.25886
• Monoisotopic Mass: 135.94751313
• SMILES: C1CSC(=S)S1
• Canonical SMILES: S=C1SCCS1
• InChI: InChI=1S/C3H4S3/c4-3-5-1-2-6-3/h1-2H2
• InChIKey: XCWPBWWTGHQKDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dithiolane-2-thione
• IUPAC Traditional name: 1,3-dithiolane-2-thione
• Synonyms: 1,3-Dithiolane-2-thione; Ethylene trithiocarbonate; 1,3-二硫戊环-2-硫酮; 三硫代碳酸乙烯酯

Database IDs

• CAS Number: 822-38-8
• EC Number: 212-498-9
• MDL Number: MFCD00005493
• Beilstein Number: 106330
• PubChem SID: 24845623; 162240968; 24894484
• PubChem CID: 13196

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.2500722
• LogD (pH = 7.4): 2.2500722
• Log P: 2.2500722
• Molar Refractivity: 38.0561 cm^3
• Polarizability: 15.159704 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 30-35 °C; 34-36 °C(lit.)
• Boiling Point: 307 °C(lit.)
• Flash Point: 163 °C; 325.4 °F

Safety Information

• RTECS: FG2720000
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95.0% (GC); 97%
• Grade: purum
• Empirical Formula (Hill Notation): C3H4S3

DETAILS

Sigma Aldrich - E27750

Packaging
5, 25 g in glass bottle