thiane-3,4-diol;[4-(trifluoromethyl)pyrimidin-2-yl] hypofluorite

C10H12F4N2O3S — CID 178007932

IUPACthiane-3,4-diol;[4-(trifluoromethyl)pyrimidin-2-yl] hypofluorite
SMILESFOc1nccc(C(F)(F)F)n1.OC1CCSCC1O
InChIInChI=1S/C5H2F4N2O.C5H10O2S/c6-5(7,8)3-1-2-10-4(11-3)12-9;6-4-1-2-8-3-5(4)7/h1-2H;4-7H,1-3H2
InChIKeyGQBYGXZJJSSXRB-UHFFFAOYSA-N
MW316.28 g/mol
LogP1.60
Rot. Bonds1

About thiane-3,4-diol;[4-(trifluoromethyl)pyrimidin-2-yl] hypofluorite

thiane-3,4-diol;[4-(trifluoromethyl)pyrimidin-2-yl] hypofluorite (PubChem CID 178007932) has the molecular formula C10H12F4N2O3S and a molecular weight of 316.28 g/mol. Its IUPAC name is thiane-3,4-diol;[4-(trifluoromethyl)pyrimidin-2-yl] hypofluorite.

Molecular Properties

Compound Namethiane-3,4-diol;[4-(trifluoromethyl)pyrimidin-2-yl] hypofluorite
PubChem CID178007932
Molecular FormulaC10H12F4N2O3S
Molecular Weight316.28 g/mol
Exact Mass316.05
IUPAC Namethiane-3,4-diol;[4-(trifluoromethyl)pyrimidin-2-yl] hypofluorite
SMILESFOc1nccc(C(F)(F)F)n1.OC1CCSCC1O
InChIInChI=1S/C5H2F4N2O.C5H10O2S/c6-5(7,8)3-1-2-10-4(11-3)12-9;6-4-1-2-8-3-5(4)7/h1-2H;4-7H,1-3H2
InChIKeyGQBYGXZJJSSXRB-UHFFFAOYSA-N
XLogP1.60
TPSA75.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.28
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-(Trifluoromethyl)pyrimidin-2-yl)piperidin-4-ol
CID 2795837
4-Hydroxy-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpentanoic acid
CID 45869892
1-[4-(Trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-2-ol
CID 69160614
(3R,4R,5R)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]thiane-3,4-diol
CID 171557046
(2R,3R,4S,5S)-2-ethyl-5-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanyloxane-3,4-diol
CID 171557189
(2R,3R,4S,5S)-2-(hydroxymethyl)-5-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanyloxane-3,4-diol
CID 171557799
Butan-1-ol;4-(trifluoromethyl)pyrimidine
CID 174376139
(3R,4S,5R)-5-[4-(trifluoromethyl)pyrimidin-2-yl]oxythiane-3,4-diol
CID 177775525
2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]dioxole;[4-(trifluoromethyl)pyrimidin-2-yl] hypofluorite
CID 178007537
Ethane;2-(ethoxymethyl)oxane-3,4-diol;[4-(trifluoromethyl)pyrimidin-2-yl] hypofluorite
CID 178008147
2-[[(3aR,7R,7aR)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]dioxol-7-yl]oxy]-4-(trifluoromethyl)pyrimidine
CID 178008518
(2R,3R,4S,5S)-2-(ethoxymethyl)-5-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanyloxane-3,4-diol
CID 178008572

Frequently Asked Questions

What is the IUPAC name of thiane-3,4-diol;[4-(trifluoromethyl)pyrimidin-2-yl] hypofluorite?
The IUPAC name of thiane-3,4-diol;[4-(trifluoromethyl)pyrimidin-2-yl] hypofluorite (CID 178007932) is thiane-3,4-diol;[4-(trifluoromethyl)pyrimidin-2-yl] hypofluorite.
What is the SMILES notation for thiane-3,4-diol;[4-(trifluoromethyl)pyrimidin-2-yl] hypofluorite?
The canonical SMILES for thiane-3,4-diol;[4-(trifluoromethyl)pyrimidin-2-yl] hypofluorite is FOc1nccc(C(F)(F)F)n1.OC1CCSCC1O.
What is the InChIKey of thiane-3,4-diol;[4-(trifluoromethyl)pyrimidin-2-yl] hypofluorite?
The InChIKey is GQBYGXZJJSSXRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2F4N2O.C5H10O2S/c6-5(7,8)3-1-2-10-4(11-3)12-9;6-4-1-2-8-3-5(4)7/h1-2H;4-7H,1-3H2.
What are the key properties of thiane-3,4-diol;[4-(trifluoromethyl)pyrimidin-2-yl] hypofluorite?
thiane-3,4-diol;[4-(trifluoromethyl)pyrimidin-2-yl] hypofluorite has a molecular weight of 316.28 g/mol, XLogP of 1.60, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for thiane-3,4-diol;[4-(trifluoromethyl)pyrimidin-2-yl] hypofluorite is sourced from PubChem (CID 178007932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).