1-(ethylsulfanyl)ethane-1-thione

• ChemBase ID: 146364
• Molecular Formular: C4H8S2
• Molecular Mass: 120.23632
• Monoisotopic Mass: 120.00674226
• SMILES: CCSC(=S)C
• Canonical SMILES: CCSC(=S)C
• InChI: InChI=1S/C4H8S2/c1-3-6-4(2)5/h3H2,1-2H3
• InChIKey: KCOPWUJJPSTRIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(ethylsulfanyl)ethane-1-thione
• IUPAC Traditional name: 1-(ethylsulfanyl)ethanethione
• Synonyms: Ethyl dithioacetate; 二硫代乙酸乙酯

Database IDs

• CAS Number: 870-73-5
• EC Number: 212-801-4
• MDL Number: MFCD00042982
• Beilstein Number: 1737711
• PubChem SID: 24862031; 24867411; 162240562
• PubChem CID: 70093

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.8200774
• LogD (pH = 7.4): 1.8200774
• Log P: 1.8200774
• Molar Refractivity: 36.4972 cm^3
• Polarizability: 14.6534395 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 61 °C/23 mmHg(lit.)
• Flash Point: 114.8 °F; 46 °C
• Density: 1.048 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.568; n20/D 1.568(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 3272
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3272 3/PG 3

Product Information

• Purity: ≥98.0% (GC); 98%
• Grade: purum
• Linear Formula: CH3CSSCH2CH3

DETAILS

Sigma Aldrich - 358851

Packaging
1, 5 mL in glass bottle

Sigma Aldrich - 43795

Other Notes
Acyl anion equivalent useful for a double homologation 1; its enethiolate reacts in very high syn-selectivity with aldehydes2,3; reagent for thioacetylations 4