2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfanylacetonitrile

C15H18F7NO2S — CID 89209889

IUPAC2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfanylacetonitrile
SMILESN#CC(SCCC(F)(C(F)(F)F)C(F)(F)F)C1CCC2(CC1)OCCO2
InChIInChI=1S/C15H18F7NO2S/c16-13(14(17,18)19,15(20,21)22)5-8-26-11(9-23)10-1-3-12(4-2-10)24-6-7-25-12/h10-11H,1-8H2
InChIKeyNGZRFXQYKZURPC-UHFFFAOYSA-N
MW409.37 g/mol
LogP4.77
Rot. Bonds5

About 2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfanylacetonitrile

2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfanylacetonitrile (PubChem CID 89209889) has the molecular formula C15H18F7NO2S and a molecular weight of 409.37 g/mol. Its IUPAC name is 2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfanylacetonitrile.

Molecular Properties

Compound Name2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfanylacetonitrile
PubChem CID89209889
Molecular FormulaC15H18F7NO2S
Molecular Weight409.37 g/mol
Exact Mass409.09
IUPAC Name2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfanylacetonitrile
SMILESN#CC(SCCC(F)(C(F)(F)F)C(F)(F)F)C1CCC2(CC1)OCCO2
InChIInChI=1S/C15H18F7NO2S/c16-13(14(17,18)19,15(20,21)22)5-8-26-11(9-23)10-1-3-12(4-2-10)24-6-7-25-12/h10-11H,1-8H2
InChIKeyNGZRFXQYKZURPC-UHFFFAOYSA-N
XLogP4.77
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.37
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

8-(3,3,3-Trifluoropropylsulfanylmethyl)-1,4-dioxaspiro[4.5]decane
CID 58329716
2-(1,4-Dioxaspiro[4.5]decan-8-yl)-2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyl)acetonitrile
CID 59378269
2-(1,4-Dioxaspiro[4.5]decan-8-yl)-2-(4,4,4-trifluorobutylsulfonyl)acetonitrile
CID 59378277
2-(1,4-Dioxaspiro[4.5]decan-8-yl)-2-(3,3,4,4,4-pentafluorobutylsulfonyl)acetonitrile
CID 59378294
2-(1,4-Dioxaspiro[4.5]decan-8-yl)-2-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylacetonitrile
CID 59378307
2-(1,4-Dioxaspiro[4.5]decan-8-yl)-2-(3,3,3-trifluoropropylsulfanyl)acetonitrile
CID 59378309
2-(1,4-Dioxaspiro[4.5]dec-8-yl)-2-(3,3,3-trifluoropropylsulfonyl)acetonitrile
CID 67251467
2-[3-(Difluoromethyl)-1,2,3,4,4,4-hexafluorobutyl]sulfonyl-2-(1,4-dioxaspiro[4.5]decan-8-yl)acetonitrile
CID 87324493
2-(1,4-Dioxaspiro[4.5]decan-8-yl)-2-(3,3,4,4,4-pentafluorobutylsulfanyl)acetonitrile
CID 145543761
2-(1,4-Dioxaspiro[4.5]decan-8-yl)-2-(4,4,4-trifluorobutylsulfanyl)acetonitrile
CID 145543770
2-(1,4-Dioxaspiro[4.5]decan-8-yl)-2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)acetonitrile
CID 145543792
2-(1,4-Dioxaspiro[4.5]decan-8-yl)-3,4-dimethyl-4-(2,2,2-trifluoroethyl)thiolane-3-carbonitrile
CID 162559143

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfanylacetonitrile?
The IUPAC name of 2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfanylacetonitrile (CID 89209889) is 2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfanylacetonitrile.
What is the SMILES notation for 2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfanylacetonitrile?
The canonical SMILES for 2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfanylacetonitrile is N#CC(SCCC(F)(C(F)(F)F)C(F)(F)F)C1CCC2(CC1)OCCO2.
What is the InChIKey of 2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfanylacetonitrile?
The InChIKey is NGZRFXQYKZURPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F7NO2S/c16-13(14(17,18)19,15(20,21)22)5-8-26-11(9-23)10-1-3-12(4-2-10)24-6-7-25-12/h10-11H,1-8H2.
What are the key properties of 2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfanylacetonitrile?
2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfanylacetonitrile has a molecular weight of 409.37 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfanylacetonitrile is sourced from PubChem (CID 89209889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).