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136430-22-3 molecular structure
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furan-2-yl(2H2)methanethiol

ChemBase ID: 169516
Molecular Formular: C5H6OS
Molecular Mass: 114.16554
Monoisotopic Mass: 114.01393581
SMILES and InChIs

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

Cite this record

CBID:169516 http://www.chembase.cn/molecule-169516.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
136430-22-3
PubChem SID
162263648
PubChem CID
45039316

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC F864302 external link Add to cart
PubChem 45039316 external link
Data Source Data ID Price
TRC
F864302 external link Add to cart Please log in.
Data Source Data ID
PubChem 45039316 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.71261  H Acceptors
H Donor LogD (pH = 5.5) 1.3615799 
LogD (pH = 7.4) 1.3596475  Log P 1.3616046 
Molar Refractivity 31.4474 cm3 Polarizability 12.084495 Å3
Polar Surface Area 13.14 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - F864302 external link
Labelled Furfuryl Mercaptam (F864300). Furfuryl Mercaptam is a volatile flavor component of corn tortilla chips.

REFERENCES

REFERENCES

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  • • 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)
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PATENTS

PATENTS

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INTERNET

INTERNET

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