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

C13H18O5S — CID 53324146

IUPAC(2R,3S,4S,5S,6R)-2-benzylsulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@H](SCc2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C13H18O5S/c14-6-9-10(15)11(16)12(17)13(18-9)19-7-8-4-2-1-3-5-8/h1-5,9-17H,6-7H2/t9-,10-,11+,12+,13-/m1/s1
InChIKeyDFHLGNPEEWMYFO-NAWOPXAZSA-N
MW286.35 g/mol
LogP-0.28
Rot. Bonds4

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

(2R,3S,4S,5S,6R)-2-benzylsulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 53324146) has the molecular formula C13H18O5S and a molecular weight of 286.35 g/mol. Its IUPAC name is (2R,3S,4S,5S,6R)-2-benzylsulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5S,6R)-2-benzylsulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID53324146
Molecular FormulaC13H18O5S
Molecular Weight286.35 g/mol
Exact Mass286.09
IUPAC Name(2R,3S,4S,5S,6R)-2-benzylsulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@H](SCc2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C13H18O5S/c14-6-9-10(15)11(16)12(17)13(18-9)19-7-8-4-2-1-3-5-8/h1-5,9-17H,6-7H2/t9-,10-,11+,12+,13-/m1/s1
InChIKeyDFHLGNPEEWMYFO-NAWOPXAZSA-N
XLogP-0.28
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 5-0.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5S,6R)-2-benzylsulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5S,6R)-2-benzylsulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol (CID 53324146) is (2R,3S,4S,5S,6R)-2-benzylsulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5S,6R)-2-benzylsulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5S,6R)-2-benzylsulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@H](SCc2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4S,5S,6R)-2-benzylsulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is DFHLGNPEEWMYFO-NAWOPXAZSA-N. The full InChI is InChI=1S/C13H18O5S/c14-6-9-10(15)11(16)12(17)13(18-9)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 (2R,3S,4S,5S,6R)-2-benzylsulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3S,4S,5S,6R)-2-benzylsulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 286.35 g/mol, XLogP of -0.28, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5S,6R)-2-benzylsulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 53324146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).