1,3-dithiolane

• ChemBase ID: 92448
• Molecular Formular: C3H6S2
• Molecular Mass: 106.20974
• Monoisotopic Mass: 105.99109219
• SMILES: S1CSCC1
• Canonical SMILES: C1SCCS1
• InChI: InChI=1S/C3H6S2/c1-2-5-3-4-1/h1-3H2
• InChIKey: IMLSAISZLJGWPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dithiolane
• IUPAC Traditional name: 1,3-dithiolane
• Synonyms: 1,3-Dithiolane; 1,3-Dithiolane 97%; 1,3-二硫代坊

Database IDs

• CAS Number: 4829-04-3
• MDL Number: MFCD00041425
• PubChem SID: 162079146; 24870452
• PubChem CID: 20970

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.1263174
• LogD (pH = 7.4): 1.1263174
• Log P: 1.1263174
• Molar Refractivity: 29.4449 cm^3
• Polarizability: 11.655955 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 183 °C(lit.); 183°C
• Flash Point: 155 °F; 68 °C; 68°C
• Density: 1.235; 1.235 g/mL at 25 °C(lit.)
• Refractive Index: 1.599; n20/D 1.599(lit.)

Safety Information

• RTECS: JP0511000
• German water hazard class: 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C3H6S2

DETAILS

Sigma Aldrich - 467979

Packaging
1, 5 g in glass bottle