(2S,3R,4S,6R)-2-(hydroxymethyl)-6-(2-hydroxyphenyl)sulfanyloxane-3,4-diol

C12H16O5S — CID 67909044

IUPAC(2S,3R,4S,6R)-2-(hydroxymethyl)-6-(2-hydroxyphenyl)sulfanyloxane-3,4-diol
SMILESOC[C@@H]1O[C@H](Sc2ccccc2O)C[C@H](O)[C@H]1O
InChIInChI=1S/C12H16O5S/c13-6-9-12(16)8(15)5-11(17-9)18-10-4-2-1-3-7(10)14/h1-4,8-9,11-16H,5-6H2/t8-,9-,11+,12+/m0/s1
InChIKeyHZEAZASZORZALT-GAIPPQHRSA-N
MW272.32 g/mol
LogP0.31
Rot. Bonds3

About (2S,3R,4S,6R)-2-(hydroxymethyl)-6-(2-hydroxyphenyl)sulfanyloxane-3,4-diol

(2S,3R,4S,6R)-2-(hydroxymethyl)-6-(2-hydroxyphenyl)sulfanyloxane-3,4-diol (PubChem CID 67909044) has the molecular formula C12H16O5S and a molecular weight of 272.32 g/mol. Its IUPAC name is (2S,3R,4S,6R)-2-(hydroxymethyl)-6-(2-hydroxyphenyl)sulfanyloxane-3,4-diol.

Molecular Properties

Compound Name(2S,3R,4S,6R)-2-(hydroxymethyl)-6-(2-hydroxyphenyl)sulfanyloxane-3,4-diol
PubChem CID67909044
Molecular FormulaC12H16O5S
Molecular Weight272.32 g/mol
Exact Mass272.07
IUPAC Name(2S,3R,4S,6R)-2-(hydroxymethyl)-6-(2-hydroxyphenyl)sulfanyloxane-3,4-diol
SMILESOC[C@@H]1O[C@H](Sc2ccccc2O)C[C@H](O)[C@H]1O
InChIInChI=1S/C12H16O5S/c13-6-9-12(16)8(15)5-11(17-9)18-10-4-2-1-3-7(10)14/h1-4,8-9,11-16H,5-6H2/t8-,9-,11+,12+/m0/s1
InChIKeyHZEAZASZORZALT-GAIPPQHRSA-N
XLogP0.31
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 50.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

benzene-1,2-diol;(2R,3R,4S,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol
CID 118064590
(2S,3S,4R,6S)-6-[4-[[(2S,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]anilino]-2-(hydroxymethyl)oxane-3,4-diol
CID 7308433
(2S,3S,4S,6S)-6-[4-[[(2S,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]anilino]-2-(hydroxymethyl)oxane-3,4-diol
CID 7308431
phenyl (NE)-N-[amino-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylmethylidene]carbamate
CID 88950995
(5S,6R)-6-(hydroxymethyl)oxane-2,4,5-triol
CID 70641511
(2R,4R,5S,6R)-6-(hydroxymethyl)oxane-2,4,5-triol
CID 7057906
(2R,6R)-6-(hydroxymethyl)oxane-2,4,5-triol
CID 148934060
3-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoic acid
CID 178103729
(2R,3S,4R)-6-(4-fluorophenyl)-2-(hydroxymethyl)oxane-3,4-diol
CID 101183405
[[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-(ethylamino)methylidene]-methylideneazanium
CID 123855526
(2R,3S,4R)-6-[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol
CID 146216338
(3S,4S)-2-(hydroxymethyl)-6-methyloxane-3,4-diol
CID 89372248

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,6R)-2-(hydroxymethyl)-6-(2-hydroxyphenyl)sulfanyloxane-3,4-diol?
The IUPAC name of (2S,3R,4S,6R)-2-(hydroxymethyl)-6-(2-hydroxyphenyl)sulfanyloxane-3,4-diol (CID 67909044) is (2S,3R,4S,6R)-2-(hydroxymethyl)-6-(2-hydroxyphenyl)sulfanyloxane-3,4-diol.
What is the SMILES notation for (2S,3R,4S,6R)-2-(hydroxymethyl)-6-(2-hydroxyphenyl)sulfanyloxane-3,4-diol?
The canonical SMILES for (2S,3R,4S,6R)-2-(hydroxymethyl)-6-(2-hydroxyphenyl)sulfanyloxane-3,4-diol is OC[C@@H]1O[C@H](Sc2ccccc2O)C[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3R,4S,6R)-2-(hydroxymethyl)-6-(2-hydroxyphenyl)sulfanyloxane-3,4-diol?
The InChIKey is HZEAZASZORZALT-GAIPPQHRSA-N. The full InChI is InChI=1S/C12H16O5S/c13-6-9-12(16)8(15)5-11(17-9)18-10-4-2-1-3-7(10)14/h1-4,8-9,11-16H,5-6H2/t8-,9-,11+,12+/m0/s1.
What are the key properties of (2S,3R,4S,6R)-2-(hydroxymethyl)-6-(2-hydroxyphenyl)sulfanyloxane-3,4-diol?
(2S,3R,4S,6R)-2-(hydroxymethyl)-6-(2-hydroxyphenyl)sulfanyloxane-3,4-diol has a molecular weight of 272.32 g/mol, XLogP of 0.31, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,6R)-2-(hydroxymethyl)-6-(2-hydroxyphenyl)sulfanyloxane-3,4-diol is sourced from PubChem (CID 67909044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).