[(furan-2-ylmethyl)sulfanyl]carbaldehyde

• ChemBase ID: 147773
• Molecular Formular: C6H6O2S
• Molecular Mass: 142.17564
• Monoisotopic Mass: 142.00885043
• SMILES: c1cc(oc1)CSC=O
• Canonical SMILES: O=CSCc1ccco1
• InChI: InChI=1S/C6H6O2S/c7-5-9-4-6-2-1-3-8-6/h1-3,5H,4H2
• InChIKey: GFAOAYJTEVHTLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(furan-2-ylmethyl)sulfanyl]carbaldehyde
• IUPAC Traditional name: (furan-2-ylmethyl)sulfanylcarbaldehyde
• Synonyms: 2-Furanmethanethiol formate; 硫代甲酸糠酯

Database IDs

• CAS Number: 59020-90-5
• EC Number: 261-563-8
• MDL Number: MFCD00209507
• PubChem SID: 162241956; 24901499
• PubChem CID: 62144
• FEMA ID: 3158
• Council of Europe Number: 4112
• Flavis Number: 13.051

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.1535134
• LogD (pH = 7.4): 1.1535134
• Log P: 1.1535134
• Molar Refractivity: 36.4247 cm^3
• Polarizability: 14.069753 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 66 °C/15 mmHg(lit.)
• Flash Point: >110 °C; >230 °F
• Density: 1.196 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5444(lit.)
• Organoleptic: butterscotch; horseradish; tropical; coffee; ethereal; wine-like

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥97%
• Grade: Halal; Kosher
• Empirical Formula (Hill Notation): C6H6O2S

DETAILS

Sigma Aldrich - W315818

Biochem/physiol Actions
Odor at 1.0%. Notes reminiscent of vinegar and rum.
General description
Natural Occurrence: Cooked chicken.
Packaging
1 kg in glass bottle
1 sample in glass bottle
25, 100 g in glass bottle