dimethyltrisulfane

• ChemBase ID: 127085
• Molecular Formular: C2H6S3
• Molecular Mass: 126.26404
• Monoisotopic Mass: 125.96316319
• SMILES: S(SSC)C
• Canonical SMILES: CSSSC
• InChI: InChI=1S/C2H6S3/c1-3-5-4-2/h1-2H3
• InChIKey: YWHLKYXPLRWGSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyltrisulfane
• IUPAC Traditional name: dimethyl trisulfide
• Synonyms: Dimethyl trisulfide; 2,3,4-trithiapentane; Dimethyl trisulfide; 二甲基三硫

Database IDs

• CAS Number: 3658-80-8
• EC Number: 222-910-9
• MDL Number: MFCD00039808
• Beilstein Number: 1731604
• PubChem SID: 24901602; 24887478; 162221408
• PubChem CID: 19310
• Chemspider ID: 18219
• FEMA ID: 3275
• Wikipedia Title: Dimethyl_trisulfide
• Council of Europe Number: 539
• Flavis Number: 12.013

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.9446542
• LogD (pH = 7.4): 1.9446542
• Log P: 1.9446542
• Molar Refractivity: 32.903 cm^3
• Polarizability: 13.688608 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -68 °C(lit.); -68.05 °C
• Boiling Point: 170 °C; 65–68 °C (25 Torr); 58 °C/15 mmHg(lit.)
• Flash Point: 132.8 °F; 56 °C
• Density: 1.1978 g/cm^3; 1.202 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.602(lit.)
• Organoleptic: meaty; alliaceous (onion, garlic)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H302-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 1993 3/PG 3
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%; ≥98.5% (GC)
• Grade: analytical standard; FG; Halal; Kosher; NI
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: CH3SSSCH3

DETAILS

Sigma Aldrich - W327506

Packaging
1 kg in glass bottle
1 sample in glass bottle
100, 250 g in glass bottle
Packaged in glass bottles

Sigma Aldrich - 79592

Protocols & Applications
Onion (Allium cepa) Plant Profile: bioactives, mechanism of action, references