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

C13H18O5S — CID 139024639

IUPAC(3R,6S)-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxane-3,4,5-triol
SMILESCc1ccc(S[C@@H]2OC(CO)[C@H](O)C(O)C2O)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-/m0/s1
InChIKeyIQCLIQLFPVKINX-AUURQCFLSA-N
MW286.35 g/mol
LogP-0.11
Rot. Bonds3

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

(3R,6S)-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxane-3,4,5-triol (PubChem CID 139024639) has the molecular formula C13H18O5S and a molecular weight of 286.35 g/mol. Its IUPAC name is (3R,6S)-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxane-3,4,5-triol.

Molecular Properties

Compound Name(3R,6S)-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxane-3,4,5-triol
PubChem CID139024639
Molecular FormulaC13H18O5S
Molecular Weight286.35 g/mol
Exact Mass286.09
IUPAC Name(3R,6S)-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxane-3,4,5-triol
SMILESCc1ccc(S[C@@H]2OC(CO)[C@H](O)C(O)C2O)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-/m0/s1
InChIKeyIQCLIQLFPVKINX-AUURQCFLSA-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 (3R,6S)-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxane-3,4,5-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-5-methyl-6-(4-methylphenyl)sulfanyloxane-3,4-diol
CID 178078507
(2S,3R,4R,5S,6R)-5-fluoro-6-(hydroxymethyl)-2-(4-methylphenyl)sulfanyloxane-3,4-diol
CID 137498507
(2S,3R,4S,5R,6R)-2-(4-tert-butylphenyl)sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 69404202
(2S,3R,4S,5R,6R)-2-(4-aminophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 7408088
(2S,3R,4R,5R,6S)-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4,5-triol
CID 11140243
(3S,6S)-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4,5-triol
CID 70671710
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4,5-triol
CID 22879779
2-(hydroxymethyl)-6-[4-(methylamino)phenyl]sulfanyloxane-3,4,5-triol
CID 45157604
(2R,3R,4R)-2-(hydroxymethyl)-5-phenylsulfanyloxolane-3,4-diol
CID 54042822
[(1S,2R,4R,5S)-4-(4-methylphenyl)sulfanyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methanol
CID 10857526
[(1R,2R,4S,5R)-4-(4-methylphenyl)sulfanyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methanol
CID 11253400
(2S,3R,4S,5S,6R)-2-(4-methylphenyl)sulfanyl-6-(trityloxymethyl)oxane-3,4,5-triol
CID 11203329

Frequently Asked Questions

What is the IUPAC name of (3R,6S)-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxane-3,4,5-triol?
The IUPAC name of (3R,6S)-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxane-3,4,5-triol (CID 139024639) is (3R,6S)-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxane-3,4,5-triol.
What is the SMILES notation for (3R,6S)-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxane-3,4,5-triol?
The canonical SMILES for (3R,6S)-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxane-3,4,5-triol is Cc1ccc(S[C@@H]2OC(CO)[C@H](O)C(O)C2O)cc1.
What is the InChIKey of (3R,6S)-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxane-3,4,5-triol?
The InChIKey is IQCLIQLFPVKINX-AUURQCFLSA-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-/m0/s1.
What are the key properties of (3R,6S)-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxane-3,4,5-triol?
(3R,6S)-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 (3R,6S)-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxane-3,4,5-triol is sourced from PubChem (CID 139024639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).