(5S,6R)-2-(hydroxymethyl)-6-(2-sulfanylethoxy)oxane-3,4,5-triol

C8H16O6S — CID 129018324

IUPAC(5S,6R)-2-(hydroxymethyl)-6-(2-sulfanylethoxy)oxane-3,4,5-triol
SMILESOCC1O[C@@H](OCCS)[C@@H](O)C(O)C1O
InChIInChI=1S/C8H16O6S/c9-3-4-5(10)6(11)7(12)8(14-4)13-1-2-15/h4-12,15H,1-3H2/t4?,5?,6?,7-,8+/m0/s1
InChIKeyHUYFGRHVKQZODJ-YZTJANLISA-N
MW240.28 g/mol
LogP-2.27
Rot. Bonds4

About (5S,6R)-2-(hydroxymethyl)-6-(2-sulfanylethoxy)oxane-3,4,5-triol

(5S,6R)-2-(hydroxymethyl)-6-(2-sulfanylethoxy)oxane-3,4,5-triol (PubChem CID 129018324) has the molecular formula C8H16O6S and a molecular weight of 240.28 g/mol. Its IUPAC name is (5S,6R)-2-(hydroxymethyl)-6-(2-sulfanylethoxy)oxane-3,4,5-triol.

Molecular Properties

Compound Name(5S,6R)-2-(hydroxymethyl)-6-(2-sulfanylethoxy)oxane-3,4,5-triol
PubChem CID129018324
Molecular FormulaC8H16O6S
Molecular Weight240.28 g/mol
Exact Mass240.07
IUPAC Name(5S,6R)-2-(hydroxymethyl)-6-(2-sulfanylethoxy)oxane-3,4,5-triol
SMILESOCC1O[C@@H](OCCS)[C@@H](O)C(O)C1O
InChIInChI=1S/C8H16O6S/c9-3-4-5(10)6(11)7(12)8(14-4)13-1-2-15/h4-12,15H,1-3H2/t4?,5?,6?,7-,8+/m0/s1
InChIKeyHUYFGRHVKQZODJ-YZTJANLISA-N
XLogP-2.27
TPSA99.38 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 5-2.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(3S,4S,6S)-2-(hydroxymethyl)-6-(3-sulfanylpropoxy)oxane-3,4,5-triol
CID 118909583
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(5-sulfanylpentoxy)oxane-3,4,5-triol
CID 87575557
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(3-hydroxypropoxy)oxane-3,4,5-triol
CID 70273203
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-(3-hydroxypropoxy)oxane-3,4,5-triol
CID 53469479
(3R,4S,5S,6R)-2-(2-hydroxyethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 18602519
(2S,3S,4S,5S,6R)-2-(2-hydroxyethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 137348722
(2R,5R)-2-[(3S,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(2-sulfanylethoxy)oxan-3-yl]oxy-6-(sulfanylmethyl)oxane-3,4,5-triol
CID 144721440
(3S,4R,5S,6S)-2-(2-hydroxyethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol;hydroiodide
CID 174743450
(2S,3R,4S,5S,6R)-2-(hydroxymethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 174826658
(2R,3R,4S,5S,6S)-2-(hydroxymethyl)-6-propoxyoxane-3,4,5-triol
CID 67412488
(3R,4S,5S,6R)-2-(2-chloroethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 22868258
(2S,3R,4S,5R,6R)-2-(2-aminoethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 69399577

Frequently Asked Questions

What is the IUPAC name of (5S,6R)-2-(hydroxymethyl)-6-(2-sulfanylethoxy)oxane-3,4,5-triol?
The IUPAC name of (5S,6R)-2-(hydroxymethyl)-6-(2-sulfanylethoxy)oxane-3,4,5-triol (CID 129018324) is (5S,6R)-2-(hydroxymethyl)-6-(2-sulfanylethoxy)oxane-3,4,5-triol.
What is the SMILES notation for (5S,6R)-2-(hydroxymethyl)-6-(2-sulfanylethoxy)oxane-3,4,5-triol?
The canonical SMILES for (5S,6R)-2-(hydroxymethyl)-6-(2-sulfanylethoxy)oxane-3,4,5-triol is OCC1O[C@@H](OCCS)[C@@H](O)C(O)C1O.
What is the InChIKey of (5S,6R)-2-(hydroxymethyl)-6-(2-sulfanylethoxy)oxane-3,4,5-triol?
The InChIKey is HUYFGRHVKQZODJ-YZTJANLISA-N. The full InChI is InChI=1S/C8H16O6S/c9-3-4-5(10)6(11)7(12)8(14-4)13-1-2-15/h4-12,15H,1-3H2/t4?,5?,6?,7-,8+/m0/s1.
What are the key properties of (5S,6R)-2-(hydroxymethyl)-6-(2-sulfanylethoxy)oxane-3,4,5-triol?
(5S,6R)-2-(hydroxymethyl)-6-(2-sulfanylethoxy)oxane-3,4,5-triol has a molecular weight of 240.28 g/mol, XLogP of -2.27, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R)-2-(hydroxymethyl)-6-(2-sulfanylethoxy)oxane-3,4,5-triol is sourced from PubChem (CID 129018324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).