2-(hydroxymethyl)oxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] thiohypofluorite

C12H15F4NO4S — CID 171558660

IUPAC2-(hydroxymethyl)oxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] thiohypofluorite
SMILESFSc1cccc(C(F)(F)F)n1.OCC1OCCC(O)C1O
InChIInChI=1S/C6H3F4NS.C6H12O4/c7-6(8,9)4-2-1-3-5(11-4)12-10;7-3-5-6(9)4(8)1-2-10-5/h1-3H;4-9H,1-3H2
InChIKeyBQGMZLJSAJECNB-UHFFFAOYSA-N
MW345.31 g/mol
LogP1.57
Rot. Bonds2

About 2-(hydroxymethyl)oxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] thiohypofluorite

2-(hydroxymethyl)oxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] thiohypofluorite (PubChem CID 171558660) has the molecular formula C12H15F4NO4S and a molecular weight of 345.31 g/mol. Its IUPAC name is 2-(hydroxymethyl)oxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] thiohypofluorite.

Molecular Properties

Compound Name2-(hydroxymethyl)oxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] thiohypofluorite
PubChem CID171558660
Molecular FormulaC12H15F4NO4S
Molecular Weight345.31 g/mol
Exact Mass345.07
IUPAC Name2-(hydroxymethyl)oxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] thiohypofluorite
SMILESFSc1cccc(C(F)(F)F)n1.OCC1OCCC(O)C1O
InChIInChI=1S/C6H3F4NS.C6H12O4/c7-6(8,9)4-2-1-3-5(11-4)12-10;7-3-5-6(9)4(8)1-2-10-5/h1-3H;4-9H,1-3H2
InChIKeyBQGMZLJSAJECNB-UHFFFAOYSA-N
XLogP1.57
TPSA82.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.31
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-(Hydroxymethyl)oxane-3,4-diol;2-methyl-6-(trifluoromethyl)pyridine
CID 171556780
(2R,3R,4S,5S)-2-(hydroxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]sulfanyl]oxane-3,4-diol
CID 171557209
Ethane;4-ethoxy-1-[[6-(trifluoromethyl)-2-pyridinyl]sulfanyl]heptane-2,3-diol
CID 171557423
2-Methyl-6-(trifluoromethyl)pyridine;2-propan-2-yloxane-3,4-diol
CID 171557553
(2R,3R,4S,5S)-2-ethyl-5-[[6-(trifluoromethyl)-2-pyridinyl]sulfanyl]oxane-3,4-diol
CID 171558503
CID 171558815
CID 171558815
2-(Hydroxymethyl)oxane-3,4-diol;2-methylsulfanyl-6-(trifluoromethyl)pyridine
CID 171558825
Ethane;2-propyloxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] thiohypofluorite
CID 178007705
Ethane;2-methyl-6-(trifluoromethyl)pyridine;2-propyloxane-3,4-diol
CID 178007843
2-Methyl-6-(trifluoromethyl)pyridine;6-propan-2-yloxane-3,4-diol
CID 178008105
2-Propyl-5-[[6-(trifluoromethyl)-2-pyridinyl]sulfanyl]oxane-3,4-diol
CID 178008453
2-Methyl-6-(trifluoromethyl)pyridine;2-(propan-2-yloxymethyl)oxane-3,4-diol
CID 178008583

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)oxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] thiohypofluorite?
The IUPAC name of 2-(hydroxymethyl)oxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] thiohypofluorite (CID 171558660) is 2-(hydroxymethyl)oxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] thiohypofluorite.
What is the SMILES notation for 2-(hydroxymethyl)oxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] thiohypofluorite?
The canonical SMILES for 2-(hydroxymethyl)oxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] thiohypofluorite is FSc1cccc(C(F)(F)F)n1.OCC1OCCC(O)C1O.
What is the InChIKey of 2-(hydroxymethyl)oxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] thiohypofluorite?
The InChIKey is BQGMZLJSAJECNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3F4NS.C6H12O4/c7-6(8,9)4-2-1-3-5(11-4)12-10;7-3-5-6(9)4(8)1-2-10-5/h1-3H;4-9H,1-3H2.
What are the key properties of 2-(hydroxymethyl)oxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] thiohypofluorite?
2-(hydroxymethyl)oxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] thiohypofluorite has a molecular weight of 345.31 g/mol, XLogP of 1.57, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)oxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] thiohypofluorite is sourced from PubChem (CID 171558660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).