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

C14H18F3N3O5S — CID 155831204

IUPAC8-(methoxymethyl)-2-pyrimidin-2-yl-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid
SMILESCOCC1CCS(=O)(=O)C12CN(c1ncccn1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C12H17N3O3S.C2HF3O2/c1-18-7-10-3-6-19(16,17)12(10)8-15(9-12)11-13-4-2-5-14-11;3-2(4,5)1(6)7/h2,4-5,10H,3,6-9H2,1H3;(H,6,7)
InChIKeyJEWHFHFCVOBXOV-UHFFFAOYSA-N
MW397.38 g/mol
LogP0.75
Rot. Bonds3

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

8-(methoxymethyl)-2-pyrimidin-2-yl-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid (PubChem CID 155831204) has the molecular formula C14H18F3N3O5S and a molecular weight of 397.38 g/mol. Its IUPAC name is 8-(methoxymethyl)-2-pyrimidin-2-yl-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-(methoxymethyl)-2-pyrimidin-2-yl-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid
PubChem CID155831204
Molecular FormulaC14H18F3N3O5S
Molecular Weight397.38 g/mol
Exact Mass397.09
IUPAC Name8-(methoxymethyl)-2-pyrimidin-2-yl-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid
SMILESCOCC1CCS(=O)(=O)C12CN(c1ncccn1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C12H17N3O3S.C2HF3O2/c1-18-7-10-3-6-19(16,17)12(10)8-15(9-12)11-13-4-2-5-14-11;3-2(4,5)1(6)7/h2,4-5,10H,3,6-9H2,1H3;(H,6,7)
InChIKeyJEWHFHFCVOBXOV-UHFFFAOYSA-N
XLogP0.75
TPSA109.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.38
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-(methoxymethyl)-2-pyrimidin-2-yl-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-(methoxymethyl)-2-pyrimidin-2-yl-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid (CID 155831204) is 8-(methoxymethyl)-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-(methoxymethyl)-2-pyrimidin-2-yl-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-(methoxymethyl)-2-pyrimidin-2-yl-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid is COCC1CCS(=O)(=O)C12CN(c1ncccn1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 8-(methoxymethyl)-2-pyrimidin-2-yl-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid?
The InChIKey is JEWHFHFCVOBXOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S.C2HF3O2/c1-18-7-10-3-6-19(16,17)12(10)8-15(9-12)11-13-4-2-5-14-11;3-2(4,5)1(6)7/h2,4-5,10H,3,6-9H2,1H3;(H,6,7).
What are the key properties of 8-(methoxymethyl)-2-pyrimidin-2-yl-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid?
8-(methoxymethyl)-2-pyrimidin-2-yl-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid has a molecular weight of 397.38 g/mol, XLogP of 0.75, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(methoxymethyl)-2-pyrimidin-2-yl-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155831204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).