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

C12H16O4S — CID 54499710

IUPAC(2S,3S,4R,5S,6R)-2-methyl-6-phenylsulfanyloxane-3,4,5-triol
SMILESC[C@@H]1O[C@H](Sc2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H16O4S/c1-7-9(13)10(14)11(15)12(16-7)17-8-5-3-2-4-6-8/h2-7,9-15H,1H3/t7-,9+,10+,11-,12+/m0/s1
InChIKeyYBOVKFRFMWFKCC-VSYPEIIYSA-N
MW256.32 g/mol
LogP0.61
Rot. Bonds2

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

(2S,3S,4R,5S,6R)-2-methyl-6-phenylsulfanyloxane-3,4,5-triol (PubChem CID 54499710) has the molecular formula C12H16O4S and a molecular weight of 256.32 g/mol. Its IUPAC name is (2S,3S,4R,5S,6R)-2-methyl-6-phenylsulfanyloxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3S,4R,5S,6R)-2-methyl-6-phenylsulfanyloxane-3,4,5-triol
PubChem CID54499710
Molecular FormulaC12H16O4S
Molecular Weight256.32 g/mol
Exact Mass256.08
IUPAC Name(2S,3S,4R,5S,6R)-2-methyl-6-phenylsulfanyloxane-3,4,5-triol
SMILESC[C@@H]1O[C@H](Sc2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H16O4S/c1-7-9(13)10(14)11(15)12(16-7)17-8-5-3-2-4-6-8/h2-7,9-15H,1H3/t7-,9+,10+,11-,12+/m0/s1
InChIKeyYBOVKFRFMWFKCC-VSYPEIIYSA-N
XLogP0.61
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5S,6R)-2-methyl-6-phenylsulfanyloxane-3,4,5-triol?
The IUPAC name of (2S,3S,4R,5S,6R)-2-methyl-6-phenylsulfanyloxane-3,4,5-triol (CID 54499710) is (2S,3S,4R,5S,6R)-2-methyl-6-phenylsulfanyloxane-3,4,5-triol.
What is the SMILES notation for (2S,3S,4R,5S,6R)-2-methyl-6-phenylsulfanyloxane-3,4,5-triol?
The canonical SMILES for (2S,3S,4R,5S,6R)-2-methyl-6-phenylsulfanyloxane-3,4,5-triol is C[C@@H]1O[C@H](Sc2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4R,5S,6R)-2-methyl-6-phenylsulfanyloxane-3,4,5-triol?
The InChIKey is YBOVKFRFMWFKCC-VSYPEIIYSA-N. The full InChI is InChI=1S/C12H16O4S/c1-7-9(13)10(14)11(15)12(16-7)17-8-5-3-2-4-6-8/h2-7,9-15H,1H3/t7-,9+,10+,11-,12+/m0/s1.
What are the key properties of (2S,3S,4R,5S,6R)-2-methyl-6-phenylsulfanyloxane-3,4,5-triol?
(2S,3S,4R,5S,6R)-2-methyl-6-phenylsulfanyloxane-3,4,5-triol has a molecular weight of 256.32 g/mol, XLogP of 0.61, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5S,6R)-2-methyl-6-phenylsulfanyloxane-3,4,5-triol is sourced from PubChem (CID 54499710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).