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

C13H15F3N2O3S — CID 178008518

IUPAC2-[[(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
SMILESCC1(C)O[C@@H]2[C@@H](Oc3nccc(C(F)(F)F)n3)CSC[C@@H]2O1
InChIInChI=1S/C13H15F3N2O3S/c1-12(2)20-8-6-22-5-7(10(8)21-12)19-11-17-4-3-9(18-11)13(14,15)16/h3-4,7-8,10H,5-6H2,1-2H3/t7-,8-,10+/m0/s1
InChIKeyJUPAAIHDPJODHT-OYNCUSHFSA-N
MW336.34 g/mol
LogP2.51
Rot. Bonds2

About 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

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 (PubChem CID 178008518) has the molecular formula C13H15F3N2O3S and a molecular weight of 336.34 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(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
PubChem CID178008518
Molecular FormulaC13H15F3N2O3S
Molecular Weight336.34 g/mol
Exact Mass336.08
IUPAC Name2-[[(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
SMILESCC1(C)O[C@@H]2[C@@H](Oc3nccc(C(F)(F)F)n3)CSC[C@@H]2O1
InChIInChI=1S/C13H15F3N2O3S/c1-12(2)20-8-6-22-5-7(10(8)21-12)19-11-17-4-3-9(18-11)13(14,15)16/h3-4,7-8,10H,5-6H2,1-2H3/t7-,8-,10+/m0/s1
InChIKeyJUPAAIHDPJODHT-OYNCUSHFSA-N
XLogP2.51
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)O[C@@H]2[C@@H](Oc3nccc(C(F)(F)F)n3)CSC[C@@H]2O1.
What is the InChIKey of 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?
The InChIKey is JUPAAIHDPJODHT-OYNCUSHFSA-N. The full InChI is InChI=1S/C13H15F3N2O3S/c1-12(2)20-8-6-22-5-7(10(8)21-12)19-11-17-4-3-9(18-11)13(14,15)16/h3-4,7-8,10H,5-6H2,1-2H3/t7-,8-,10+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 336.34 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 178008518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).