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

C13H18O5S — CID 14804360

IUPAC(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxane-3,4,5-triol
SMILESCc1ccc(S[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C13H18O5S/c1-7-2-4-8(5-3-7)19-13-12(17)11(16)10(15)9(6-14)18-13/h2-5,9-17H,6H2,1H3/t9-,10-,11+,12-,13-/m1/s1
InChIKeyIQCLIQLFPVKINX-UJPOAAIJSA-N
MW286.35 g/mol
LogP-0.11
Rot. Bonds3

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

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxane-3,4,5-triol (PubChem CID 14804360) has the molecular formula C13H18O5S and a molecular weight of 286.35 g/mol. Its IUPAC name is (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxane-3,4,5-triol
PubChem CID14804360
Molecular FormulaC13H18O5S
Molecular Weight286.35 g/mol
Exact Mass286.09
IUPAC Name(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxane-3,4,5-triol
SMILESCc1ccc(S[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C13H18O5S/c1-7-2-4-8(5-3-7)19-13-12(17)11(16)10(15)9(6-14)18-13/h2-5,9-17H,6H2,1H3/t9-,10-,11+,12-,13-/m1/s1
InChIKeyIQCLIQLFPVKINX-UJPOAAIJSA-N
XLogP-0.11
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 ≤ 5-0.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxane-3,4,5-triol with MolForge

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Related Compounds

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CID 60210945
phenyl thio-beta-D-galactopyranoside
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2-methyl-6-[(E)-3-phenylprop-2-enyl]sulfanyloxane-3,4,5-triol
CID 20258403
2-(hydroxymethyl)-6-[(E)-3-phenylprop-2-enyl]sulfanyloxane-3,4,5-triol
CID 20258413
Phenylethyl thio-beta-D-galactopyranoside
CID 2733797
2-(methoxymethyl)-6-[(E)-3-phenylprop-2-enyl]sulfanyloxane-3,4,5-triol
CID 20258426
(2S,3R,4S,5R,6R)-2-(benzyldisulfanyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71654934
(2R,3R,4S,5R,6S)-2-(Hydroxymethyl)-6-(p-tolylthio)tetrahydro-2H-pyran-3,4,5-triol
CID 7315241
(2R,3S,4S,5S,6R)-2-(Benzylthio)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
CID 53324146
1,2-Propanediol, 3-(p-tolylthio)-
CID 115625
alpha-D-Glucopyranoside, phenyl 1-thio-
CID 54171670
beta-D-Glucofuranoside, phenyl 1-thio-
CID 57147889

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxane-3,4,5-triol (CID 14804360) is (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxane-3,4,5-triol is Cc1ccc(S[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1.
What is the InChIKey of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxane-3,4,5-triol?
The InChIKey is IQCLIQLFPVKINX-UJPOAAIJSA-N. The full InChI is InChI=1S/C13H18O5S/c1-7-2-4-8(5-3-7)19-13-12(17)11(16)10(15)9(6-14)18-13/h2-5,9-17H,6H2,1H3/t9-,10-,11+,12-,13-/m1/s1.
What are the key properties of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxane-3,4,5-triol?
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxane-3,4,5-triol has a molecular weight of 286.35 g/mol, XLogP of -0.11, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxane-3,4,5-triol is sourced from PubChem (CID 14804360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).