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13533-58-9 molecular structure
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(2R,3R,4S,5S,6R)-2-(ethylsulfanyl)-6-(hydroxymethyl)oxane-3,4,5-triol

ChemBase ID: 168771
Molecular Formular: C8H16O5S
Molecular Mass: 224.27464
Monoisotopic Mass: 224.07184461
SMILES and InChIs

SMILES:
[C@@H]1([C@@H]([C@@H]([C@H](O[C@H]1CO)SCC)O)O)O
Canonical SMILES:
CCS[C@H]1O[C@@H](CO)[C@H]([C@@H]([C@@H]1O)O)O
InChI:
InChI=1S/C8H16O5S/c1-2-14-8-7(12)6(11)5(10)4(3-9)13-8/h4-12H,2-3H2,1H3/t4-,5-,6+,7-,8-/m1/s1
InChIKey:
CHAHFVCHPSPXOE-JAJWTYFOSA-N

Cite this record

CBID:168771 http://www.chembase.cn/molecule-168771.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,3R,4S,5S,6R)-2-(ethylsulfanyl)-6-(hydroxymethyl)oxane-3,4,5-triol
IUPAC Traditional name
(2R,3R,4S,5S,6R)-2-(ethylsulfanyl)-6-(hydroxymethyl)oxane-3,4,5-triol
Synonyms
Ethyl 1-Thio-α-D-glucopyranoside
Ethyl-1-thio-α-D-glucopyranoside
Ethyl α-Thioglucopyranoside
CAS Number
13533-58-9
PubChem SID
162262903
PubChem CID
53720639

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC E926990 external link Add to cart
PubChem 53720639 external link
Data Source Data ID Price
TRC
E926990 external link Add to cart Please log in.
Data Source Data ID
PubChem 53720639 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.482076  H Acceptors
H Donor LogD (pH = 5.5) -1.3253915 
LogD (pH = 7.4) -1.3253951  Log P -1.3253915 
Molar Refractivity 51.5926 cm3 Polarizability 21.124384 Å3
Polar Surface Area 90.15 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 - E926990 external link
Α thioglucoside with antitumor potential.

REFERENCES

REFERENCES

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  • • Komba, S., et al.: Bioorg. Med. Chem., 4, 1833 (1996)
  • • Bertozzi, C., et al.: Science, 291, 2357 (1996)
  • • Davis, B., et al.: Chem. Rev., 102, 579 (1996)
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PATENTS

PATENTS

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INTERNET

INTERNET

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