(3S,4R,5S,6R)-6-(hydroxymethyl)-2-methyl-2-phenylsulfanyloxane-3,4,5-triol

C13H18O5S — CID 18729262

IUPAC(3S,4R,5S,6R)-6-(hydroxymethyl)-2-methyl-2-phenylsulfanyloxane-3,4,5-triol
SMILESCC1(Sc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C13H18O5S/c1-13(19-8-5-3-2-4-6-8)12(17)11(16)10(15)9(7-14)18-13/h2-6,9-12,14-17H,7H2,1H3/t9-,10-,11-,12+,13?/m1/s1
InChIKeyVPBNMGIHMYWXLD-PNKOWGENSA-N
MW286.35 g/mol
LogP-0.03
Rot. Bonds3

About (3S,4R,5S,6R)-6-(hydroxymethyl)-2-methyl-2-phenylsulfanyloxane-3,4,5-triol

(3S,4R,5S,6R)-6-(hydroxymethyl)-2-methyl-2-phenylsulfanyloxane-3,4,5-triol (PubChem CID 18729262) has the molecular formula C13H18O5S and a molecular weight of 286.35 g/mol. Its IUPAC name is (3S,4R,5S,6R)-6-(hydroxymethyl)-2-methyl-2-phenylsulfanyloxane-3,4,5-triol.

Molecular Properties

Compound Name(3S,4R,5S,6R)-6-(hydroxymethyl)-2-methyl-2-phenylsulfanyloxane-3,4,5-triol
PubChem CID18729262
Molecular FormulaC13H18O5S
Molecular Weight286.35 g/mol
Exact Mass286.09
IUPAC Name(3S,4R,5S,6R)-6-(hydroxymethyl)-2-methyl-2-phenylsulfanyloxane-3,4,5-triol
SMILESCC1(Sc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C13H18O5S/c1-13(19-8-5-3-2-4-6-8)12(17)11(16)10(15)9(7-14)18-13/h2-6,9-12,14-17H,7H2,1H3/t9-,10-,11-,12+,13?/m1/s1
InChIKeyVPBNMGIHMYWXLD-PNKOWGENSA-N
XLogP-0.03
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 5-0.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S,6R)-6-(hydroxymethyl)-2-methyl-2-phenylsulfanyloxane-3,4,5-triol?
The IUPAC name of (3S,4R,5S,6R)-6-(hydroxymethyl)-2-methyl-2-phenylsulfanyloxane-3,4,5-triol (CID 18729262) is (3S,4R,5S,6R)-6-(hydroxymethyl)-2-methyl-2-phenylsulfanyloxane-3,4,5-triol.
What is the SMILES notation for (3S,4R,5S,6R)-6-(hydroxymethyl)-2-methyl-2-phenylsulfanyloxane-3,4,5-triol?
The canonical SMILES for (3S,4R,5S,6R)-6-(hydroxymethyl)-2-methyl-2-phenylsulfanyloxane-3,4,5-triol is CC1(Sc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (3S,4R,5S,6R)-6-(hydroxymethyl)-2-methyl-2-phenylsulfanyloxane-3,4,5-triol?
The InChIKey is VPBNMGIHMYWXLD-PNKOWGENSA-N. The full InChI is InChI=1S/C13H18O5S/c1-13(19-8-5-3-2-4-6-8)12(17)11(16)10(15)9(7-14)18-13/h2-6,9-12,14-17H,7H2,1H3/t9-,10-,11-,12+,13?/m1/s1.
What are the key properties of (3S,4R,5S,6R)-6-(hydroxymethyl)-2-methyl-2-phenylsulfanyloxane-3,4,5-triol?
(3S,4R,5S,6R)-6-(hydroxymethyl)-2-methyl-2-phenylsulfanyloxane-3,4,5-triol has a molecular weight of 286.35 g/mol, XLogP of -0.03, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5S,6R)-6-(hydroxymethyl)-2-methyl-2-phenylsulfanyloxane-3,4,5-triol is sourced from PubChem (CID 18729262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).