2-(1,4-dioxaspiro[4.5]decan-8-yl)-3,4-dimethyl-4-(2,2,2-trifluoroethyl)thiolane-3-carbonitrile

C17H24F3NO2S — CID 162559143

IUPAC2-(1,4-dioxaspiro[4.5]decan-8-yl)-3,4-dimethyl-4-(2,2,2-trifluoroethyl)thiolane-3-carbonitrile
SMILESCC1(CC(F)(F)F)CSC(C2CCC3(CC2)OCCO3)C1(C)C#N
InChIInChI=1S/C17H24F3NO2S/c1-14(9-17(18,19)20)11-24-13(15(14,2)10-21)12-3-5-16(6-4-12)22-7-8-23-16/h12-13H,3-9,11H2,1-2H3
InChIKeyXQYRTZSEFVDVRC-UHFFFAOYSA-N
MW363.45 g/mol
LogP4.52
Rot. Bonds2

About 2-(1,4-dioxaspiro[4.5]decan-8-yl)-3,4-dimethyl-4-(2,2,2-trifluoroethyl)thiolane-3-carbonitrile

2-(1,4-dioxaspiro[4.5]decan-8-yl)-3,4-dimethyl-4-(2,2,2-trifluoroethyl)thiolane-3-carbonitrile (PubChem CID 162559143) has the molecular formula C17H24F3NO2S and a molecular weight of 363.45 g/mol. Its IUPAC name is 2-(1,4-dioxaspiro[4.5]decan-8-yl)-3,4-dimethyl-4-(2,2,2-trifluoroethyl)thiolane-3-carbonitrile.

Molecular Properties

Compound Name2-(1,4-dioxaspiro[4.5]decan-8-yl)-3,4-dimethyl-4-(2,2,2-trifluoroethyl)thiolane-3-carbonitrile
PubChem CID162559143
Molecular FormulaC17H24F3NO2S
Molecular Weight363.45 g/mol
Exact Mass363.15
IUPAC Name2-(1,4-dioxaspiro[4.5]decan-8-yl)-3,4-dimethyl-4-(2,2,2-trifluoroethyl)thiolane-3-carbonitrile
SMILESCC1(CC(F)(F)F)CSC(C2CCC3(CC2)OCCO3)C1(C)C#N
InChIInChI=1S/C17H24F3NO2S/c1-14(9-17(18,19)20)11-24-13(15(14,2)10-21)12-3-5-16(6-4-12)22-7-8-23-16/h12-13H,3-9,11H2,1-2H3
InChIKeyXQYRTZSEFVDVRC-UHFFFAOYSA-N
XLogP4.52
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dioxaspiro[4.5]decan-8-yl)-3,4-dimethyl-4-(2,2,2-trifluoroethyl)thiolane-3-carbonitrile?
The IUPAC name of 2-(1,4-dioxaspiro[4.5]decan-8-yl)-3,4-dimethyl-4-(2,2,2-trifluoroethyl)thiolane-3-carbonitrile (CID 162559143) is 2-(1,4-dioxaspiro[4.5]decan-8-yl)-3,4-dimethyl-4-(2,2,2-trifluoroethyl)thiolane-3-carbonitrile.
What is the SMILES notation for 2-(1,4-dioxaspiro[4.5]decan-8-yl)-3,4-dimethyl-4-(2,2,2-trifluoroethyl)thiolane-3-carbonitrile?
The canonical SMILES for 2-(1,4-dioxaspiro[4.5]decan-8-yl)-3,4-dimethyl-4-(2,2,2-trifluoroethyl)thiolane-3-carbonitrile is CC1(CC(F)(F)F)CSC(C2CCC3(CC2)OCCO3)C1(C)C#N.
What is the InChIKey of 2-(1,4-dioxaspiro[4.5]decan-8-yl)-3,4-dimethyl-4-(2,2,2-trifluoroethyl)thiolane-3-carbonitrile?
The InChIKey is XQYRTZSEFVDVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F3NO2S/c1-14(9-17(18,19)20)11-24-13(15(14,2)10-21)12-3-5-16(6-4-12)22-7-8-23-16/h12-13H,3-9,11H2,1-2H3.
What are the key properties of 2-(1,4-dioxaspiro[4.5]decan-8-yl)-3,4-dimethyl-4-(2,2,2-trifluoroethyl)thiolane-3-carbonitrile?
2-(1,4-dioxaspiro[4.5]decan-8-yl)-3,4-dimethyl-4-(2,2,2-trifluoroethyl)thiolane-3-carbonitrile has a molecular weight of 363.45 g/mol, XLogP of 4.52, 2 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)-3,4-dimethyl-4-(2,2,2-trifluoroethyl)thiolane-3-carbonitrile is sourced from PubChem (CID 162559143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).