8-(pyrimidin-2-yloxymethyl)-2-(trifluoromethylsulfonyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide

C12H14F3N3O5S2 — CID 131669147

IUPAC8-(pyrimidin-2-yloxymethyl)-2-(trifluoromethylsulfonyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide
SMILESO=S1(=O)CCC(COc2ncccn2)C12CN(S(=O)(=O)C(F)(F)F)C2
InChIInChI=1S/C12H14F3N3O5S2/c13-12(14,15)25(21,22)18-7-11(8-18)9(2-5-24(11,19)20)6-23-10-16-3-1-4-17-10/h1,3-4,9H,2,5-8H2
InChIKeyOUCBPILZYDJMPC-UHFFFAOYSA-N
MW401.39 g/mol
LogP0.19
Rot. Bonds4

About 8-(pyrimidin-2-yloxymethyl)-2-(trifluoromethylsulfonyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide

8-(pyrimidin-2-yloxymethyl)-2-(trifluoromethylsulfonyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide (PubChem CID 131669147) has the molecular formula C12H14F3N3O5S2 and a molecular weight of 401.39 g/mol. Its IUPAC name is 8-(pyrimidin-2-yloxymethyl)-2-(trifluoromethylsulfonyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide.

Molecular Properties

Compound Name8-(pyrimidin-2-yloxymethyl)-2-(trifluoromethylsulfonyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide
PubChem CID131669147
Molecular FormulaC12H14F3N3O5S2
Molecular Weight401.39 g/mol
Exact Mass401.03
IUPAC Name8-(pyrimidin-2-yloxymethyl)-2-(trifluoromethylsulfonyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide
SMILESO=S1(=O)CCC(COc2ncccn2)C12CN(S(=O)(=O)C(F)(F)F)C2
InChIInChI=1S/C12H14F3N3O5S2/c13-12(14,15)25(21,22)18-7-11(8-18)9(2-5-24(11,19)20)6-23-10-16-3-1-4-17-10/h1,3-4,9H,2,5-8H2
InChIKeyOUCBPILZYDJMPC-UHFFFAOYSA-N
XLogP0.19
TPSA106.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.39
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-(pyrimidin-2-yloxymethyl)-2-(trifluoromethylsulfonyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide?
The IUPAC name of 8-(pyrimidin-2-yloxymethyl)-2-(trifluoromethylsulfonyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide (CID 131669147) is 8-(pyrimidin-2-yloxymethyl)-2-(trifluoromethylsulfonyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide.
What is the SMILES notation for 8-(pyrimidin-2-yloxymethyl)-2-(trifluoromethylsulfonyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide?
The canonical SMILES for 8-(pyrimidin-2-yloxymethyl)-2-(trifluoromethylsulfonyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide is O=S1(=O)CCC(COc2ncccn2)C12CN(S(=O)(=O)C(F)(F)F)C2.
What is the InChIKey of 8-(pyrimidin-2-yloxymethyl)-2-(trifluoromethylsulfonyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide?
The InChIKey is OUCBPILZYDJMPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O5S2/c13-12(14,15)25(21,22)18-7-11(8-18)9(2-5-24(11,19)20)6-23-10-16-3-1-4-17-10/h1,3-4,9H,2,5-8H2.
What are the key properties of 8-(pyrimidin-2-yloxymethyl)-2-(trifluoromethylsulfonyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide?
8-(pyrimidin-2-yloxymethyl)-2-(trifluoromethylsulfonyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide has a molecular weight of 401.39 g/mol, XLogP of 0.19, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(pyrimidin-2-yloxymethyl)-2-(trifluoromethylsulfonyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide is sourced from PubChem (CID 131669147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).