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

C12H17F3O2S — CID 79953142

IUPAC4,4,4-trifluoro-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butan-1-one
SMILESO=C(CCC(F)(F)F)C1CCOC2(CCSC2)C1
InChIInChI=1S/C12H17F3O2S/c13-12(14,15)3-1-10(16)9-2-5-17-11(7-9)4-6-18-8-11/h9H,1-8H2
InChIKeyJRQHWYRBIIGCOL-UHFFFAOYSA-N
MW282.33 g/mol
LogP3.20
Rot. Bonds3

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

4,4,4-trifluoro-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butan-1-one (PubChem CID 79953142) has the molecular formula C12H17F3O2S and a molecular weight of 282.33 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butan-1-one
PubChem CID79953142
Molecular FormulaC12H17F3O2S
Molecular Weight282.33 g/mol
Exact Mass282.09
IUPAC Name4,4,4-trifluoro-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butan-1-one
SMILESO=C(CCC(F)(F)F)C1CCOC2(CCSC2)C1
InChIInChI=1S/C12H17F3O2S/c13-12(14,15)3-1-10(16)9-2-5-17-11(7-9)4-6-18-8-11/h9H,1-8H2
InChIKeyJRQHWYRBIIGCOL-UHFFFAOYSA-N
XLogP3.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.33
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butan-1-one (CID 79953142) is 4,4,4-trifluoro-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butan-1-one is O=C(CCC(F)(F)F)C1CCOC2(CCSC2)C1.
What is the InChIKey of 4,4,4-trifluoro-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butan-1-one?
The InChIKey is JRQHWYRBIIGCOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3O2S/c13-12(14,15)3-1-10(16)9-2-5-17-11(7-9)4-6-18-8-11/h9H,1-8H2.
What are the key properties of 4,4,4-trifluoro-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butan-1-one?
4,4,4-trifluoro-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butan-1-one has a molecular weight of 282.33 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butan-1-one is sourced from PubChem (CID 79953142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).