2-((18F)fluoromethyl)-6-sulfanyloxane-3,4,5-triol

C6H11FO4S — CID 59184393

IUPAC2-((18F)fluoromethyl)-6-sulfanyloxane-3,4,5-triol
SMILESOC1C(S)OC(C[18F])C(O)C1O
InChIInChI=1S/C6H11FO4S/c7-1-2-3(8)4(9)5(10)6(12)11-2/h2-6,8-10,12H,1H2/i7-1
InChIKeyQWBJXGCHRDOEED-JZRMKITLSA-N
MW197.22 g/mol
LogP-1.31
Rot. Bonds1

About 2-((18F)fluoromethyl)-6-sulfanyloxane-3,4,5-triol

2-((18F)fluoromethyl)-6-sulfanyloxane-3,4,5-triol (PubChem CID 59184393) has the molecular formula C6H11FO4S and a molecular weight of 197.22 g/mol. Its IUPAC name is 2-((18F)fluoromethyl)-6-sulfanyloxane-3,4,5-triol.

Molecular Properties

Compound Name2-((18F)fluoromethyl)-6-sulfanyloxane-3,4,5-triol
PubChem CID59184393
Molecular FormulaC6H11FO4S
Molecular Weight197.22 g/mol
Exact Mass197.04
IUPAC Name2-((18F)fluoromethyl)-6-sulfanyloxane-3,4,5-triol
SMILESOC1C(S)OC(C[18F])C(O)C1O
InChIInChI=1S/C6H11FO4S/c7-1-2-3(8)4(9)5(10)6(12)11-2/h2-6,8-10,12H,1H2/i7-1
InChIKeyQWBJXGCHRDOEED-JZRMKITLSA-N
XLogP-1.31
TPSA69.92 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.22
LogP ≤ 5-1.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2R,3S,4S,5S)-2-(hydroxymethyl)-6-sulfanyloxane-3,4,5-triol
CID 23397976
(2S,3S,4R,5S)-2-(hydroxymethyl)-6-sulfanyloxane-3,4,5-triol
CID 87274614
alpha-D-Glucopyranose, 1-thio-, sodium salt (1:1)
CID 131882251
gold;(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-sulfanyloxane-3,4,5-triol
CID 88799890
(2R,3R,4R,5S,6R)-6-(fluoromethyl)oxane-2,3,4,5-tetrol
CID 51398010
(2R,3R,4S,5R,6S)-6-(fluoromethyl)oxane-2,3,4,5-tetrol
CID 7191877
2-ethyl-5-sulfanyloxolane-3,4-diol
CID 130303244
2-tert-butyl-6-(fluoromethyl)oxane-3,4,5-triol
CID 20758632
(2S,3S,4S,5S)-2-((18F)fluoromethyl)-6-methoxyoxane-3,4,5-triol
CID 15949247
(2R,3S,4R,5R,6S)-5-amino-6-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol;(2R,3R,4S,5R)-2-(hydroxymethyl)-6-sulfanyloxane-3,4,5-triol
CID 118356528
2,6-bis(hydroxymethyl)oxane-3,4,5-triol
CID 4670797
(2R,3S,5S,6R)-2,6-bis(hydroxymethyl)oxane-3,4,5-triol
CID 146048165

Frequently Asked Questions

What is the IUPAC name of 2-((18F)fluoromethyl)-6-sulfanyloxane-3,4,5-triol?
The IUPAC name of 2-((18F)fluoromethyl)-6-sulfanyloxane-3,4,5-triol (CID 59184393) is 2-((18F)fluoromethyl)-6-sulfanyloxane-3,4,5-triol.
What is the SMILES notation for 2-((18F)fluoromethyl)-6-sulfanyloxane-3,4,5-triol?
The canonical SMILES for 2-((18F)fluoromethyl)-6-sulfanyloxane-3,4,5-triol is OC1C(S)OC(C[18F])C(O)C1O.
What is the InChIKey of 2-((18F)fluoromethyl)-6-sulfanyloxane-3,4,5-triol?
The InChIKey is QWBJXGCHRDOEED-JZRMKITLSA-N. The full InChI is InChI=1S/C6H11FO4S/c7-1-2-3(8)4(9)5(10)6(12)11-2/h2-6,8-10,12H,1H2/i7-1.
What are the key properties of 2-((18F)fluoromethyl)-6-sulfanyloxane-3,4,5-triol?
2-((18F)fluoromethyl)-6-sulfanyloxane-3,4,5-triol has a molecular weight of 197.22 g/mol, XLogP of -1.31, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-((18F)fluoromethyl)-6-sulfanyloxane-3,4,5-triol is sourced from PubChem (CID 59184393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).