8-(ethoxymethyl)-2-pyrimidin-2-yl-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid

C15H20F3N3O5S — CID 155839168

IUPAC8-(ethoxymethyl)-2-pyrimidin-2-yl-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid
SMILESCCOCC1CCS(=O)(=O)C12CN(c1ncccn1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C13H19N3O3S.C2HF3O2/c1-2-19-8-11-4-7-20(17,18)13(11)9-16(10-13)12-14-5-3-6-15-12;3-2(4,5)1(6)7/h3,5-6,11H,2,4,7-10H2,1H3;(H,6,7)
InChIKeyBTYRATQGZIFMCU-UHFFFAOYSA-N
MW411.40 g/mol
LogP1.14
Rot. Bonds4

About 8-(ethoxymethyl)-2-pyrimidin-2-yl-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid

8-(ethoxymethyl)-2-pyrimidin-2-yl-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid (PubChem CID 155839168) has the molecular formula C15H20F3N3O5S and a molecular weight of 411.40 g/mol. Its IUPAC name is 8-(ethoxymethyl)-2-pyrimidin-2-yl-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-(ethoxymethyl)-2-pyrimidin-2-yl-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid
PubChem CID155839168
Molecular FormulaC15H20F3N3O5S
Molecular Weight411.40 g/mol
Exact Mass411.11
IUPAC Name8-(ethoxymethyl)-2-pyrimidin-2-yl-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid
SMILESCCOCC1CCS(=O)(=O)C12CN(c1ncccn1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C13H19N3O3S.C2HF3O2/c1-2-19-8-11-4-7-20(17,18)13(11)9-16(10-13)12-14-5-3-6-15-12;3-2(4,5)1(6)7/h3,5-6,11H,2,4,7-10H2,1H3;(H,6,7)
InChIKeyBTYRATQGZIFMCU-UHFFFAOYSA-N
XLogP1.14
TPSA109.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.40
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-(ethoxymethyl)-2-pyrimidin-2-yl-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-(ethoxymethyl)-2-pyrimidin-2-yl-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid (CID 155839168) is 8-(ethoxymethyl)-2-pyrimidin-2-yl-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-(ethoxymethyl)-2-pyrimidin-2-yl-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-(ethoxymethyl)-2-pyrimidin-2-yl-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid is CCOCC1CCS(=O)(=O)C12CN(c1ncccn1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 8-(ethoxymethyl)-2-pyrimidin-2-yl-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid?
The InChIKey is BTYRATQGZIFMCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S.C2HF3O2/c1-2-19-8-11-4-7-20(17,18)13(11)9-16(10-13)12-14-5-3-6-15-12;3-2(4,5)1(6)7/h3,5-6,11H,2,4,7-10H2,1H3;(H,6,7).
What are the key properties of 8-(ethoxymethyl)-2-pyrimidin-2-yl-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid?
8-(ethoxymethyl)-2-pyrimidin-2-yl-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid has a molecular weight of 411.40 g/mol, XLogP of 1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(ethoxymethyl)-2-pyrimidin-2-yl-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155839168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).