2,2,2-trifluoro-1-[1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)triazol-4-yl]ethanone

C12H14F3N3O2S — CID 79910049

IUPAC2,2,2-trifluoro-1-[1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)triazol-4-yl]ethanone
SMILESO=C(c1cn(C2CCOC3(CCSC3)C2)nn1)C(F)(F)F
InChIInChI=1S/C12H14F3N3O2S/c13-12(14,15)10(19)9-6-18(17-16-9)8-1-3-20-11(5-8)2-4-21-7-11/h6,8H,1-5,7H2
InChIKeySYKMKOHRCGDXSA-UHFFFAOYSA-N
MW321.32 g/mol
LogP2.25
Rot. Bonds2

About 2,2,2-trifluoro-1-[1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)triazol-4-yl]ethanone

2,2,2-trifluoro-1-[1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)triazol-4-yl]ethanone (PubChem CID 79910049) has the molecular formula C12H14F3N3O2S and a molecular weight of 321.32 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)triazol-4-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)triazol-4-yl]ethanone
PubChem CID79910049
Molecular FormulaC12H14F3N3O2S
Molecular Weight321.32 g/mol
Exact Mass321.08
IUPAC Name2,2,2-trifluoro-1-[1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)triazol-4-yl]ethanone
SMILESO=C(c1cn(C2CCOC3(CCSC3)C2)nn1)C(F)(F)F
InChIInChI=1S/C12H14F3N3O2S/c13-12(14,15)10(19)9-6-18(17-16-9)8-1-3-20-11(5-8)2-4-21-7-11/h6,8H,1-5,7H2
InChIKeySYKMKOHRCGDXSA-UHFFFAOYSA-N
XLogP2.25
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.32
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)triazol-4-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)triazol-4-yl]ethanone (CID 79910049) is 2,2,2-trifluoro-1-[1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)triazol-4-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)triazol-4-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)triazol-4-yl]ethanone is O=C(c1cn(C2CCOC3(CCSC3)C2)nn1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)triazol-4-yl]ethanone?
The InChIKey is SYKMKOHRCGDXSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O2S/c13-12(14,15)10(19)9-6-18(17-16-9)8-1-3-20-11(5-8)2-4-21-7-11/h6,8H,1-5,7H2.
What are the key properties of 2,2,2-trifluoro-1-[1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)triazol-4-yl]ethanone?
2,2,2-trifluoro-1-[1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)triazol-4-yl]ethanone has a molecular weight of 321.32 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)triazol-4-yl]ethanone is sourced from PubChem (CID 79910049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).