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

C13H18O5S2 — CID 71654934

IUPAC(2S,3R,4S,5R,6R)-2-(benzyldisulfanyl)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](SSCc2ccccc2)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C13H18O5S2/c14-6-9-10(15)11(16)12(17)13(18-9)20-19-7-8-4-2-1-3-5-8/h1-5,9-17H,6-7H2/t9-,10+,11+,12-,13+/m1/s1
InChIKeyQBQGHUWKYXMVED-SJHCENCUSA-N
MW318.42 g/mol
LogP0.37
Rot. Bonds5

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

(2S,3R,4S,5R,6R)-2-(benzyldisulfanyl)-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 71654934) has the molecular formula C13H18O5S2 and a molecular weight of 318.42 g/mol. Its IUPAC name is (2S,3R,4S,5R,6R)-2-(benzyldisulfanyl)-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5R,6R)-2-(benzyldisulfanyl)-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID71654934
Molecular FormulaC13H18O5S2
Molecular Weight318.42 g/mol
Exact Mass318.06
IUPAC Name(2S,3R,4S,5R,6R)-2-(benzyldisulfanyl)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](SSCc2ccccc2)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C13H18O5S2/c14-6-9-10(15)11(16)12(17)13(18-9)20-19-7-8-4-2-1-3-5-8/h1-5,9-17H,6-7H2/t9-,10+,11+,12-,13+/m1/s1
InChIKeyQBQGHUWKYXMVED-SJHCENCUSA-N
XLogP0.37
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 50.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R,6R)-2-(benzyldisulfanyl)-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5R,6R)-2-(benzyldisulfanyl)-6-(hydroxymethyl)oxane-3,4,5-triol (CID 71654934) is (2S,3R,4S,5R,6R)-2-(benzyldisulfanyl)-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5R,6R)-2-(benzyldisulfanyl)-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5R,6R)-2-(benzyldisulfanyl)-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@@H](SSCc2ccccc2)[C@H](O)[C@@H](O)[C@H]1O.
What is the InChIKey of (2S,3R,4S,5R,6R)-2-(benzyldisulfanyl)-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is QBQGHUWKYXMVED-SJHCENCUSA-N. The full InChI is InChI=1S/C13H18O5S2/c14-6-9-10(15)11(16)12(17)13(18-9)20-19-7-8-4-2-1-3-5-8/h1-5,9-17H,6-7H2/t9-,10+,11+,12-,13+/m1/s1.
What are the key properties of (2S,3R,4S,5R,6R)-2-(benzyldisulfanyl)-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4S,5R,6R)-2-(benzyldisulfanyl)-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 318.42 g/mol, XLogP of 0.37, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R,6R)-2-(benzyldisulfanyl)-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 71654934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).