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

C13H18O4S — CID 21310490

IUPAC(2R,3R,4S,5S,6R)-2-benzylsulfanyl-6-methyloxane-3,4,5-triol
SMILESC[C@H]1O[C@H](SCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C13H18O4S/c1-8-10(14)11(15)12(16)13(17-8)18-7-9-5-3-2-4-6-9/h2-6,8,10-16H,7H2,1H3/t8-,10-,11+,12-,13-/m1/s1
InChIKeySXSPOLWGIPKUDN-KABOQKQYSA-N
MW270.35 g/mol
LogP0.75
Rot. Bonds3

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

(2R,3R,4S,5S,6R)-2-benzylsulfanyl-6-methyloxane-3,4,5-triol (PubChem CID 21310490) has the molecular formula C13H18O4S and a molecular weight of 270.35 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-benzylsulfanyl-6-methyloxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-benzylsulfanyl-6-methyloxane-3,4,5-triol
PubChem CID21310490
Molecular FormulaC13H18O4S
Molecular Weight270.35 g/mol
Exact Mass270.09
IUPAC Name(2R,3R,4S,5S,6R)-2-benzylsulfanyl-6-methyloxane-3,4,5-triol
SMILESC[C@H]1O[C@H](SCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C13H18O4S/c1-8-10(14)11(15)12(16)13(17-8)18-7-9-5-3-2-4-6-9/h2-6,8,10-16H,7H2,1H3/t8-,10-,11+,12-,13-/m1/s1
InChIKeySXSPOLWGIPKUDN-KABOQKQYSA-N
XLogP0.75
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-benzylsulfanyl-6-methyloxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-benzylsulfanyl-6-methyloxane-3,4,5-triol (CID 21310490) is (2R,3R,4S,5S,6R)-2-benzylsulfanyl-6-methyloxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-benzylsulfanyl-6-methyloxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-benzylsulfanyl-6-methyloxane-3,4,5-triol is C[C@H]1O[C@H](SCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-benzylsulfanyl-6-methyloxane-3,4,5-triol?
The InChIKey is SXSPOLWGIPKUDN-KABOQKQYSA-N. The full InChI is InChI=1S/C13H18O4S/c1-8-10(14)11(15)12(16)13(17-8)18-7-9-5-3-2-4-6-9/h2-6,8,10-16H,7H2,1H3/t8-,10-,11+,12-,13-/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-benzylsulfanyl-6-methyloxane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-benzylsulfanyl-6-methyloxane-3,4,5-triol has a molecular weight of 270.35 g/mol, XLogP of 0.75, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-2-benzylsulfanyl-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 21310490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).