2-{[(furan-2-ylmethyl)sulfanyl]methyl}furan

• ChemBase ID: 138753
• Molecular Formular: C10H10O2S
• Molecular Mass: 194.2502
• Monoisotopic Mass: 194.04015056
• SMILES: c1cc(oc1)CSCc1ccco1
• Canonical SMILES: S(Cc1ccco1)Cc1ccco1
• InChI: InChI=1S/C10H10O2S/c1-3-9(11-5-1)7-13-8-10-4-2-6-12-10/h1-6H,7-8H2
• InChIKey: UYLKDZXJEKFFHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(furan-2-ylmethyl)sulfanyl]methyl}furan
• IUPAC Traditional name: 2-{[(furan-2-ylmethyl)sulfanyl]methyl}furan
• Synonyms: 2,2'-(Thiodimethylene)difuran; Difurfuryl sulfide; Difurfuryl monosulfide; Furfuryl sulfide; Furfuryl sulfide; 2,2′-(Thiodimethylene)difuran; 二糠基硫化物; 二糠基硫醚; 二糠基硫醚; 2,2′-(硫代二亚甲基)-二呋喃

Database IDs

• CAS Number: 13678-67-6
• EC Number: 237-172-3
• MDL Number: MFCD00010081
• Beilstein Number: 1371700
• PubChem SID: 24901577; 24858123; 162233004
• PubChem CID: 61659
• FEMA ID: 3238
• Council of Europe Number: 11438
• Flavis Number: 13.056

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.2736483
• LogD (pH = 7.4): 2.2736483
• Log P: 2.2736483
• Molar Refractivity: 53.3051 cm^3
• Polarizability: 20.397158 Å^3
• Polar Surface Area: 26.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 29-34 °C(lit.); 30-32°C
• Boiling Point: 135-143 °C/14 mmHg(lit.); 139-140°C/14mm
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Refractive Index: 1.5560; n20/D 1.556(lit.)
• Organoleptic: cheese; coffee; nutty; meaty; alliaceous (onion, garlic); earthy; vegetable

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FDA 21 CFR (None)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%; 98%
• Grade: FG; Halal; NI
• Empirical Formula (Hill Notation): C10H10O2S

DETAILS

Sigma Aldrich - 303437

Packaging
5 g in glass bottle

Sigma Aldrich - W323802

Biochem/physiol Actions
Taste at 2.5 ppm
Other Notes
Natural occurrence: Coffee.