furan-2-yl(2H2)methanethiol

• ChemBase ID: 169516
• Molecular Formular: C5H6OS
• Molecular Mass: 114.16554
• Monoisotopic Mass: 114.01393581
• SMILES: c1cc(oc1)CS
• Canonical SMILES: SCc1ccco1
• InChI: InChI=1S/C5H6OS/c7-4-5-2-1-3-6-5/h1-3,7H,4H2
• InChIKey: ZFFTZDQKIXPDAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: furan-2-yl(^2H₂)methanethiol
• IUPAC Traditional name: furan-2-yl(^2H₂)methanethiol
• Synonyms: 2-Furanmethane-α,α-d2-thiol; 2-Furanmethanethiol-d2; α,α-Dideutero-2-furfurylthiol; (2-Furanyl)methylmercaptan-d2; 2-(Mercaptomethyl)furan-d2; 2-Furfurylmercaptan-d2; 2-Furfurylthiol-d2; 2-Furylmethanethiol-d2; 2-Furylmethyl-d2 Mercaptan; Furan-2-ylmethanethiol-d2; Furfuryl-d2 Thiol; NSC 41142-d2; Furfuryl Mercaptam-d2

Database IDs

• CAS Number: 136430-22-3
• PubChem SID: 162263648
• PubChem CID: 45039316

CALCULATED PROPERTIES

• Acid pKa: 9.71261
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 1.3615799
• LogD (pH = 7.4): 1.3596475
• Log P: 1.3616046
• Molar Refractivity: 31.4474 cm^3
• Polarizability: 12.084495 Å^3
• Polar Surface Area: 13.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - F864302

Labelled Furfuryl Mercaptam (F864300). Furfuryl Mercaptam is a volatile flavor component of corn tortilla chips.

REFERENCES

• Guadagni, D., et al.: J. Sci. Food Agric., 23, 1435 (1972)
• Kerler, J., et al.: J. Food Sci., 61, 1271 (1972)
• Buttery, R., et al.: J. Agric. Food Chem., 45, 837 (1972)