2-(thiophen-2-yldisulfanyl)thiophene

• ChemBase ID: 145204
• Molecular Formular: C8H6S4
• Molecular Mass: 230.39324
• Monoisotopic Mass: 229.93523419
• SMILES: c1cc(sc1)SSc1cccs1
• Canonical SMILES: c1csc(c1)SSc1cccs1
• InChI: InChI=1S/C8H6S4/c1-3-7(9-5-1)11-12-8-4-2-6-10-8/h1-6H
• InChIKey: YOLFWWMPGNMXFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(thiophen-2-yldisulfanyl)thiophene
• IUPAC Traditional name: disulfide, 2-thienyl
• Synonyms: Dithienyl disulfide; 2-Thienyl disulfide; 2-Thienyl disulfide; Di(2-thienyl) disulfide; 双(2-噻吩基)二硫醚; 2-噻吩基二硫; 双(2-噻吩基)二硫醚

Database IDs

• CAS Number: 6911-51-9
• MDL Number: MFCD00066333
• Beilstein Number: 147395
• PubChem SID: 162239414; 24901640
• PubChem CID: 23347
• FEMA ID: 3323
• Council of Europe Number: 2333
• Flavis Number: 15.008

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.466621
• LogD (pH = 7.4): 4.466621
• Log P: 4.466621
• Molar Refractivity: 54.9916 cm^3
• Polarizability: 23.38025 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54-56°C; 55-60 °C(lit.)
• Organoleptic: earthy

Safety Information

• RTECS: JO1987000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 22-41
• Safety Statements: 26-36/37; 26-39
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H319-H335; H302-H318
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥95%; 97%
• Grade: Halal; Kosher; NI
• Empirical Formula (Hill Notation): C8H6S4

DETAILS

Sigma Aldrich - W332305

Packaging
100 g in glass bottle
25 g in poly bottle