(2S,3R,4R,5S)-2-[(1R)-1,2-dihydroxyethyl]-5-(4-methylphenyl)sulfanyloxolane-3,4-diol

C13H18O5S — CID 15946910

IUPAC(2S,3R,4R,5S)-2-[(1R)-1,2-dihydroxyethyl]-5-(4-methylphenyl)sulfanyloxolane-3,4-diol
SMILESCc1ccc(S[C@@H]2O[C@@H]([C@H](O)CO)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C13H18O5S/c1-7-2-4-8(5-3-7)19-13-11(17)10(16)12(18-13)9(15)6-14/h2-5,9-17H,6H2,1H3/t9-,10-,11-,12+,13+/m1/s1
InChIKeyMSJLGBGWJSWVRG-KVSVUVNWSA-N
MW286.35 g/mol
LogP-0.11
Rot. Bonds4

About (2S,3R,4R,5S)-2-[(1R)-1,2-dihydroxyethyl]-5-(4-methylphenyl)sulfanyloxolane-3,4-diol

(2S,3R,4R,5S)-2-[(1R)-1,2-dihydroxyethyl]-5-(4-methylphenyl)sulfanyloxolane-3,4-diol (PubChem CID 15946910) has the molecular formula C13H18O5S and a molecular weight of 286.35 g/mol. Its IUPAC name is (2S,3R,4R,5S)-2-[(1R)-1,2-dihydroxyethyl]-5-(4-methylphenyl)sulfanyloxolane-3,4-diol.

Molecular Properties

Compound Name(2S,3R,4R,5S)-2-[(1R)-1,2-dihydroxyethyl]-5-(4-methylphenyl)sulfanyloxolane-3,4-diol
PubChem CID15946910
Molecular FormulaC13H18O5S
Molecular Weight286.35 g/mol
Exact Mass286.09
IUPAC Name(2S,3R,4R,5S)-2-[(1R)-1,2-dihydroxyethyl]-5-(4-methylphenyl)sulfanyloxolane-3,4-diol
SMILESCc1ccc(S[C@@H]2O[C@@H]([C@H](O)CO)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C13H18O5S/c1-7-2-4-8(5-3-7)19-13-11(17)10(16)12(18-13)9(15)6-14/h2-5,9-17H,6H2,1H3/t9-,10-,11-,12+,13+/m1/s1
InChIKeyMSJLGBGWJSWVRG-KVSVUVNWSA-N
XLogP-0.11
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
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 (2S,3R,4R,5S)-2-[(1R)-1,2-dihydroxyethyl]-5-(4-methylphenyl)sulfanyloxolane-3,4-diol with MolForge

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Related Compounds

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CID 2802071
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
(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
(3R,4S,5S)-5-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]oxolane-2,3,4-triol
CID 46875262
1,2-Propanediol, 3-(p-tolylthio)-
CID 115625
alpha-D-Glucopyranoside, phenyl 1-thio-
CID 54171670
beta-D-Glucofuranoside, phenyl 1-thio-
CID 57147889
Phenyl beta-D-thiogalactopyranoside
CID 314404

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S)-2-[(1R)-1,2-dihydroxyethyl]-5-(4-methylphenyl)sulfanyloxolane-3,4-diol?
The IUPAC name of (2S,3R,4R,5S)-2-[(1R)-1,2-dihydroxyethyl]-5-(4-methylphenyl)sulfanyloxolane-3,4-diol (CID 15946910) is (2S,3R,4R,5S)-2-[(1R)-1,2-dihydroxyethyl]-5-(4-methylphenyl)sulfanyloxolane-3,4-diol.
What is the SMILES notation for (2S,3R,4R,5S)-2-[(1R)-1,2-dihydroxyethyl]-5-(4-methylphenyl)sulfanyloxolane-3,4-diol?
The canonical SMILES for (2S,3R,4R,5S)-2-[(1R)-1,2-dihydroxyethyl]-5-(4-methylphenyl)sulfanyloxolane-3,4-diol is Cc1ccc(S[C@@H]2O[C@@H]([C@H](O)CO)[C@H](O)[C@H]2O)cc1.
What is the InChIKey of (2S,3R,4R,5S)-2-[(1R)-1,2-dihydroxyethyl]-5-(4-methylphenyl)sulfanyloxolane-3,4-diol?
The InChIKey is MSJLGBGWJSWVRG-KVSVUVNWSA-N. The full InChI is InChI=1S/C13H18O5S/c1-7-2-4-8(5-3-7)19-13-11(17)10(16)12(18-13)9(15)6-14/h2-5,9-17H,6H2,1H3/t9-,10-,11-,12+,13+/m1/s1.
What are the key properties of (2S,3R,4R,5S)-2-[(1R)-1,2-dihydroxyethyl]-5-(4-methylphenyl)sulfanyloxolane-3,4-diol?
(2S,3R,4R,5S)-2-[(1R)-1,2-dihydroxyethyl]-5-(4-methylphenyl)sulfanyloxolane-3,4-diol has a molecular weight of 286.35 g/mol, XLogP of -0.11, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S)-2-[(1R)-1,2-dihydroxyethyl]-5-(4-methylphenyl)sulfanyloxolane-3,4-diol is sourced from PubChem (CID 15946910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).