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

C13H18O4S — CID 16724673

IUPAC(2S,3R,4R,5R,6S)-2-methyl-6-(4-methylphenyl)sulfanyloxane-3,4,5-triol
SMILESCc1ccc(S[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1
InChIInChI=1S/C13H18O4S/c1-7-3-5-9(6-4-7)18-13-12(16)11(15)10(14)8(2)17-13/h3-6,8,10-16H,1-2H3/t8-,10-,11+,12+,13-/m0/s1
InChIKeyYTIBUZYMGMZLLX-FXAPSIEYSA-N
MW270.35 g/mol
LogP0.91
Rot. Bonds2

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

(2S,3R,4R,5R,6S)-2-methyl-6-(4-methylphenyl)sulfanyloxane-3,4,5-triol (PubChem CID 16724673) has the molecular formula C13H18O4S and a molecular weight of 270.35 g/mol. Its IUPAC name is (2S,3R,4R,5R,6S)-2-methyl-6-(4-methylphenyl)sulfanyloxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5R,6S)-2-methyl-6-(4-methylphenyl)sulfanyloxane-3,4,5-triol
PubChem CID16724673
Molecular FormulaC13H18O4S
Molecular Weight270.35 g/mol
Exact Mass270.09
IUPAC Name(2S,3R,4R,5R,6S)-2-methyl-6-(4-methylphenyl)sulfanyloxane-3,4,5-triol
SMILESCc1ccc(S[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1
InChIInChI=1S/C13H18O4S/c1-7-3-5-9(6-4-7)18-13-12(16)11(15)10(14)8(2)17-13/h3-6,8,10-16H,1-2H3/t8-,10-,11+,12+,13-/m0/s1
InChIKeyYTIBUZYMGMZLLX-FXAPSIEYSA-N
XLogP0.91
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R,6S)-2-methyl-6-(4-methylphenyl)sulfanyloxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5R,6S)-2-methyl-6-(4-methylphenyl)sulfanyloxane-3,4,5-triol (CID 16724673) is (2S,3R,4R,5R,6S)-2-methyl-6-(4-methylphenyl)sulfanyloxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5R,6S)-2-methyl-6-(4-methylphenyl)sulfanyloxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5R,6S)-2-methyl-6-(4-methylphenyl)sulfanyloxane-3,4,5-triol is Cc1ccc(S[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1.
What is the InChIKey of (2S,3R,4R,5R,6S)-2-methyl-6-(4-methylphenyl)sulfanyloxane-3,4,5-triol?
The InChIKey is YTIBUZYMGMZLLX-FXAPSIEYSA-N. The full InChI is InChI=1S/C13H18O4S/c1-7-3-5-9(6-4-7)18-13-12(16)11(15)10(14)8(2)17-13/h3-6,8,10-16H,1-2H3/t8-,10-,11+,12+,13-/m0/s1.
What are the key properties of (2S,3R,4R,5R,6S)-2-methyl-6-(4-methylphenyl)sulfanyloxane-3,4,5-triol?
(2S,3R,4R,5R,6S)-2-methyl-6-(4-methylphenyl)sulfanyloxane-3,4,5-triol has a molecular weight of 270.35 g/mol, XLogP of 0.91, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5R,6S)-2-methyl-6-(4-methylphenyl)sulfanyloxane-3,4,5-triol is sourced from PubChem (CID 16724673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).