2-(hydroxymethyl)oxane-3,4-diol;2-methylsulfanyl-6-(trifluoromethyl)pyridine

C13H18F3NO4S — CID 171558825

IUPAC2-(hydroxymethyl)oxane-3,4-diol;2-methylsulfanyl-6-(trifluoromethyl)pyridine
SMILESCSc1cccc(C(F)(F)F)n1.OCC1OCCC(O)C1O
InChIInChI=1S/C7H6F3NS.C6H12O4/c1-12-6-4-2-3-5(11-6)7(8,9)10;7-3-5-6(9)4(8)1-2-10-5/h2-4H,1H3;4-9H,1-3H2
InChIKeyKEPMSADJEJEPLO-UHFFFAOYSA-N
MW341.35 g/mol
LogP1.31
Rot. Bonds2

About 2-(hydroxymethyl)oxane-3,4-diol;2-methylsulfanyl-6-(trifluoromethyl)pyridine

2-(hydroxymethyl)oxane-3,4-diol;2-methylsulfanyl-6-(trifluoromethyl)pyridine (PubChem CID 171558825) has the molecular formula C13H18F3NO4S and a molecular weight of 341.35 g/mol. Its IUPAC name is 2-(hydroxymethyl)oxane-3,4-diol;2-methylsulfanyl-6-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-(hydroxymethyl)oxane-3,4-diol;2-methylsulfanyl-6-(trifluoromethyl)pyridine
PubChem CID171558825
Molecular FormulaC13H18F3NO4S
Molecular Weight341.35 g/mol
Exact Mass341.09
IUPAC Name2-(hydroxymethyl)oxane-3,4-diol;2-methylsulfanyl-6-(trifluoromethyl)pyridine
SMILESCSc1cccc(C(F)(F)F)n1.OCC1OCCC(O)C1O
InChIInChI=1S/C7H6F3NS.C6H12O4/c1-12-6-4-2-3-5(11-6)7(8,9)10;7-3-5-6(9)4(8)1-2-10-5/h2-4H,1H3;4-9H,1-3H2
InChIKeyKEPMSADJEJEPLO-UHFFFAOYSA-N
XLogP1.31
TPSA82.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.35
LogP ≤ 51.31
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
lithium 2-[(1S)-1-[(4S,5S)-5-methanidyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]sulfanyl-6-(trifluoromethyl)pyridine
CID 171558188
(2R,3R,4S,5S)-2-ethyl-5-[[6-(trifluoromethyl)-2-pyridinyl]sulfanyl]oxane-3,4-diol
CID 171558503
2-(Hydroxymethyl)oxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] thiohypofluorite
CID 171558660
CID 171558815
CID 171558815
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-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
2-Methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-1-ol
CID 66102622

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)oxane-3,4-diol;2-methylsulfanyl-6-(trifluoromethyl)pyridine?
The IUPAC name of 2-(hydroxymethyl)oxane-3,4-diol;2-methylsulfanyl-6-(trifluoromethyl)pyridine (CID 171558825) is 2-(hydroxymethyl)oxane-3,4-diol;2-methylsulfanyl-6-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-(hydroxymethyl)oxane-3,4-diol;2-methylsulfanyl-6-(trifluoromethyl)pyridine?
The canonical SMILES for 2-(hydroxymethyl)oxane-3,4-diol;2-methylsulfanyl-6-(trifluoromethyl)pyridine is CSc1cccc(C(F)(F)F)n1.OCC1OCCC(O)C1O.
What is the InChIKey of 2-(hydroxymethyl)oxane-3,4-diol;2-methylsulfanyl-6-(trifluoromethyl)pyridine?
The InChIKey is KEPMSADJEJEPLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F3NS.C6H12O4/c1-12-6-4-2-3-5(11-6)7(8,9)10;7-3-5-6(9)4(8)1-2-10-5/h2-4H,1H3;4-9H,1-3H2.
What are the key properties of 2-(hydroxymethyl)oxane-3,4-diol;2-methylsulfanyl-6-(trifluoromethyl)pyridine?
2-(hydroxymethyl)oxane-3,4-diol;2-methylsulfanyl-6-(trifluoromethyl)pyridine has a molecular weight of 341.35 g/mol, XLogP of 1.31, 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;2-methylsulfanyl-6-(trifluoromethyl)pyridine is sourced from PubChem (CID 171558825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).