3,3,3-trifluoro-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propan-1-one

C12H17F3O2S — CID 79913570

IUPAC3,3,3-trifluoro-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propan-1-one
SMILESO=C(CC(F)(F)F)C1CCOC2(CCSCC2)C1
InChIInChI=1S/C12H17F3O2S/c13-12(14,15)8-10(16)9-1-4-17-11(7-9)2-5-18-6-3-11/h9H,1-8H2
InChIKeyRNYBJCYEIGPSDF-UHFFFAOYSA-N
MW282.33 g/mol
LogP3.20
Rot. Bonds2

About 3,3,3-trifluoro-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propan-1-one

3,3,3-trifluoro-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propan-1-one (PubChem CID 79913570) has the molecular formula C12H17F3O2S and a molecular weight of 282.33 g/mol. Its IUPAC name is 3,3,3-trifluoro-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propan-1-one.

Molecular Properties

Compound Name3,3,3-trifluoro-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propan-1-one
PubChem CID79913570
Molecular FormulaC12H17F3O2S
Molecular Weight282.33 g/mol
Exact Mass282.09
IUPAC Name3,3,3-trifluoro-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propan-1-one
SMILESO=C(CC(F)(F)F)C1CCOC2(CCSCC2)C1
InChIInChI=1S/C12H17F3O2S/c13-12(14,15)8-10(16)9-1-4-17-11(7-9)2-5-18-6-3-11/h9H,1-8H2
InChIKeyRNYBJCYEIGPSDF-UHFFFAOYSA-N
XLogP3.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
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 3,3,3-trifluoro-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propan-1-one?
The IUPAC name of 3,3,3-trifluoro-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propan-1-one (CID 79913570) is 3,3,3-trifluoro-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propan-1-one.
What is the SMILES notation for 3,3,3-trifluoro-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propan-1-one?
The canonical SMILES for 3,3,3-trifluoro-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propan-1-one is O=C(CC(F)(F)F)C1CCOC2(CCSCC2)C1.
What is the InChIKey of 3,3,3-trifluoro-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propan-1-one?
The InChIKey is RNYBJCYEIGPSDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3O2S/c13-12(14,15)8-10(16)9-1-4-17-11(7-9)2-5-18-6-3-11/h9H,1-8H2.
What are the key properties of 3,3,3-trifluoro-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propan-1-one?
3,3,3-trifluoro-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propan-1-one has a molecular weight of 282.33 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propan-1-one is sourced from PubChem (CID 79913570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).