(2R,3S,5R)-2-(hydroxymethyl)-5-(3-oxido-1,3-thiazol-3-ium-2-yl)oxolan-3-ol

C8H11NO4S — CID 13009538

IUPAC(2R,3S,5R)-2-(hydroxymethyl)-5-(3-oxido-1,3-thiazol-3-ium-2-yl)oxolan-3-ol
SMILES[O-][n+]1ccsc1[C@H]1C[C@H](O)[C@@H](CO)O1
InChIInChI=1S/C8H11NO4S/c10-4-7-5(11)3-6(13-7)8-9(12)1-2-14-8/h1-2,5-7,10-11H,3-4H2/t5-,6+,7+/m0/s1
InChIKeyYXDHXSLXXRBJAL-RRKCRQDMSA-N
MW217.25 g/mol
LogP-0.44
Rot. Bonds2

About (2R,3S,5R)-2-(hydroxymethyl)-5-(3-oxido-1,3-thiazol-3-ium-2-yl)oxolan-3-ol

(2R,3S,5R)-2-(hydroxymethyl)-5-(3-oxido-1,3-thiazol-3-ium-2-yl)oxolan-3-ol (PubChem CID 13009538) has the molecular formula C8H11NO4S and a molecular weight of 217.25 g/mol. Its IUPAC name is (2R,3S,5R)-2-(hydroxymethyl)-5-(3-oxido-1,3-thiazol-3-ium-2-yl)oxolan-3-ol.

Molecular Properties

Compound Name(2R,3S,5R)-2-(hydroxymethyl)-5-(3-oxido-1,3-thiazol-3-ium-2-yl)oxolan-3-ol
PubChem CID13009538
Molecular FormulaC8H11NO4S
Molecular Weight217.25 g/mol
Exact Mass217.04
IUPAC Name(2R,3S,5R)-2-(hydroxymethyl)-5-(3-oxido-1,3-thiazol-3-ium-2-yl)oxolan-3-ol
SMILES[O-][n+]1ccsc1[C@H]1C[C@H](O)[C@@H](CO)O1
InChIInChI=1S/C8H11NO4S/c10-4-7-5(11)3-6(13-7)8-9(12)1-2-14-8/h1-2,5-7,10-11H,3-4H2/t5-,6+,7+/m0/s1
InChIKeyYXDHXSLXXRBJAL-RRKCRQDMSA-N
XLogP-0.44
TPSA76.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.25
LogP ≤ 5-0.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(2R,3S,5S)-2-(hydroxymethyl)-5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]oxolan-3-ol
CID 15868126
(2R)-2-(hydroxymethyl)-5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]oxolan-3-ol
CID 59919945
(2R)-2-(hydroxymethyl)-5-methyloxolan-3-ol
CID 88979913
(2S,3R,5R)-2-(hydroxymethyl)-5-methyloxolan-3-ol
CID 59795765
(2R,3S,5S)-5-(6-bromo-3-pyridinyl)-2-(hydroxymethyl)oxolan-3-ol
CID 139054704
(2R,3S,5S)-2-(hydroxymethyl)-5-(2,4,5-trimethylphenyl)oxolan-3-ol
CID 102506290
(2S,4S,5S)-5-(hydroxymethyl)oxolane-2,4-diol
CID 91205052
(2R,3S,5S)-2-(hydroxymethyl)-5-(2-phenyl-1,3-thiazol-4-yl)oxolan-3-ol
CID 102355154
(3R,5R)-2-(hydroxymethyl)-5-naphthalen-1-yloxolan-3-ol
CID 174024474
(2R,3R,5R)-2-(hydroxymethyl)-5-(4-phenyldiazenylphenyl)oxolan-3-ol
CID 59119138
(2R,3S)-2-(hydroxymethyl)-5-naphthalen-1-yloxolan-3-ol
CID 66870779
(3S,5R)-6-(hydroxymethyl)oxane-2,3,5-triol
CID 154684690

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-2-(hydroxymethyl)-5-(3-oxido-1,3-thiazol-3-ium-2-yl)oxolan-3-ol?
The IUPAC name of (2R,3S,5R)-2-(hydroxymethyl)-5-(3-oxido-1,3-thiazol-3-ium-2-yl)oxolan-3-ol (CID 13009538) is (2R,3S,5R)-2-(hydroxymethyl)-5-(3-oxido-1,3-thiazol-3-ium-2-yl)oxolan-3-ol.
What is the SMILES notation for (2R,3S,5R)-2-(hydroxymethyl)-5-(3-oxido-1,3-thiazol-3-ium-2-yl)oxolan-3-ol?
The canonical SMILES for (2R,3S,5R)-2-(hydroxymethyl)-5-(3-oxido-1,3-thiazol-3-ium-2-yl)oxolan-3-ol is [O-][n+]1ccsc1[C@H]1C[C@H](O)[C@@H](CO)O1.
What is the InChIKey of (2R,3S,5R)-2-(hydroxymethyl)-5-(3-oxido-1,3-thiazol-3-ium-2-yl)oxolan-3-ol?
The InChIKey is YXDHXSLXXRBJAL-RRKCRQDMSA-N. The full InChI is InChI=1S/C8H11NO4S/c10-4-7-5(11)3-6(13-7)8-9(12)1-2-14-8/h1-2,5-7,10-11H,3-4H2/t5-,6+,7+/m0/s1.
What are the key properties of (2R,3S,5R)-2-(hydroxymethyl)-5-(3-oxido-1,3-thiazol-3-ium-2-yl)oxolan-3-ol?
(2R,3S,5R)-2-(hydroxymethyl)-5-(3-oxido-1,3-thiazol-3-ium-2-yl)oxolan-3-ol has a molecular weight of 217.25 g/mol, XLogP of -0.44, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-2-(hydroxymethyl)-5-(3-oxido-1,3-thiazol-3-ium-2-yl)oxolan-3-ol is sourced from PubChem (CID 13009538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).