2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]dioxole;[4-(trifluoromethyl)pyrimidin-2-yl] hypofluorite

C13H16F4N2O3S — CID 178007537

IUPAC2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]dioxole;[4-(trifluoromethyl)pyrimidin-2-yl] hypofluorite
SMILESCC1(C)OC2CCSCC2O1.FOc1nccc(C(F)(F)F)n1
InChIInChI=1S/C8H14O2S.C5H2F4N2O/c1-8(2)9-6-3-4-11-5-7(6)10-8;6-5(7,8)3-1-2-10-4(11-3)12-9/h6-7H,3-5H2,1-2H3;1-2H
InChIKeyMUITUOSYFADOFA-UHFFFAOYSA-N
MW356.34 g/mol
LogP3.40
Rot. Bonds1

About 2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]dioxole;[4-(trifluoromethyl)pyrimidin-2-yl] hypofluorite

2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]dioxole;[4-(trifluoromethyl)pyrimidin-2-yl] hypofluorite (PubChem CID 178007537) has the molecular formula C13H16F4N2O3S and a molecular weight of 356.34 g/mol. Its IUPAC name is 2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]dioxole;[4-(trifluoromethyl)pyrimidin-2-yl] hypofluorite.

Molecular Properties

Compound Name2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]dioxole;[4-(trifluoromethyl)pyrimidin-2-yl] hypofluorite
PubChem CID178007537
Molecular FormulaC13H16F4N2O3S
Molecular Weight356.34 g/mol
Exact Mass356.08
IUPAC Name2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]dioxole;[4-(trifluoromethyl)pyrimidin-2-yl] hypofluorite
SMILESCC1(C)OC2CCSCC2O1.FOc1nccc(C(F)(F)F)n1
InChIInChI=1S/C8H14O2S.C5H2F4N2O/c1-8(2)9-6-3-4-11-5-7(6)10-8;6-5(7,8)3-1-2-10-4(11-3)12-9/h6-7H,3-5H2,1-2H3;1-2H
InChIKeyMUITUOSYFADOFA-UHFFFAOYSA-N
XLogP3.40
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.34
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3aS,6R,7R,7aR)-2,2-dimethyl-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 171556967
N-[(3aS,6R,7R,7aR)-2,2-dimethyl-6-methylsulfinyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 171558782
(3R,4S,5R)-5-[4-(trifluoromethyl)pyrimidin-2-yl]oxythiane-3,4-diol
CID 177775525
Thiane-3,4-diol;[4-(trifluoromethyl)pyrimidin-2-yl] hypofluorite
CID 178007932
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
8-[4-(Trifluoromethyl)pyrimidin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane
CID 33987698
2-(Oxolan-2-ylmethylsulfanyl)-4-(trifluoromethyl)pyrimidine
CID 47143156
2-(Thiolan-3-yloxy)-4-(trifluoromethyl)pyrimidine
CID 126953932
2-{[1-(Thiolan-3-yl)piperidin-4-yl]oxy}-4-(trifluoromethyl)pyrimidine
CID 156007035

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]dioxole;[4-(trifluoromethyl)pyrimidin-2-yl] hypofluorite?
The IUPAC name of 2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]dioxole;[4-(trifluoromethyl)pyrimidin-2-yl] hypofluorite (CID 178007537) is 2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]dioxole;[4-(trifluoromethyl)pyrimidin-2-yl] hypofluorite.
What is the SMILES notation for 2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]dioxole;[4-(trifluoromethyl)pyrimidin-2-yl] hypofluorite?
The canonical SMILES for 2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]dioxole;[4-(trifluoromethyl)pyrimidin-2-yl] hypofluorite is CC1(C)OC2CCSCC2O1.FOc1nccc(C(F)(F)F)n1.
What is the InChIKey of 2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]dioxole;[4-(trifluoromethyl)pyrimidin-2-yl] hypofluorite?
The InChIKey is MUITUOSYFADOFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2S.C5H2F4N2O/c1-8(2)9-6-3-4-11-5-7(6)10-8;6-5(7,8)3-1-2-10-4(11-3)12-9/h6-7H,3-5H2,1-2H3;1-2H.
What are the key properties of 2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]dioxole;[4-(trifluoromethyl)pyrimidin-2-yl] hypofluorite?
2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]dioxole;[4-(trifluoromethyl)pyrimidin-2-yl] hypofluorite has a molecular weight of 356.34 g/mol, XLogP of 3.40, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]dioxole;[4-(trifluoromethyl)pyrimidin-2-yl] hypofluorite is sourced from PubChem (CID 178007537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).