2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(3,3,3-trifluoropropylsulfanyl)acetonitrile

C13H18F3NO2S — CID 59378309

IUPAC2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(3,3,3-trifluoropropylsulfanyl)acetonitrile
SMILESN#CC(SCCC(F)(F)F)C1CCC2(CC1)OCCO2
InChIInChI=1S/C13H18F3NO2S/c14-13(15,16)5-8-20-11(9-17)10-1-3-12(4-2-10)18-6-7-19-12/h10-11H,1-8H2
InChIKeyMJFZCFADHAVPQR-UHFFFAOYSA-N
MW309.35 g/mol
LogP3.50
Rot. Bonds4

About 2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(3,3,3-trifluoropropylsulfanyl)acetonitrile

2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(3,3,3-trifluoropropylsulfanyl)acetonitrile (PubChem CID 59378309) has the molecular formula C13H18F3NO2S and a molecular weight of 309.35 g/mol. Its IUPAC name is 2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(3,3,3-trifluoropropylsulfanyl)acetonitrile.

Molecular Properties

Compound Name2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(3,3,3-trifluoropropylsulfanyl)acetonitrile
PubChem CID59378309
Molecular FormulaC13H18F3NO2S
Molecular Weight309.35 g/mol
Exact Mass309.10
IUPAC Name2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(3,3,3-trifluoropropylsulfanyl)acetonitrile
SMILESN#CC(SCCC(F)(F)F)C1CCC2(CC1)OCCO2
InChIInChI=1S/C13H18F3NO2S/c14-13(15,16)5-8-20-11(9-17)10-1-3-12(4-2-10)18-6-7-19-12/h10-11H,1-8H2
InChIKeyMJFZCFADHAVPQR-UHFFFAOYSA-N
XLogP3.50
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 53.50
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)-2-(3,3,3-trifluoropropylsulfanyl)acetonitrile?
The IUPAC name of 2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(3,3,3-trifluoropropylsulfanyl)acetonitrile (CID 59378309) is 2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(3,3,3-trifluoropropylsulfanyl)acetonitrile.
What is the SMILES notation for 2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(3,3,3-trifluoropropylsulfanyl)acetonitrile?
The canonical SMILES for 2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(3,3,3-trifluoropropylsulfanyl)acetonitrile is N#CC(SCCC(F)(F)F)C1CCC2(CC1)OCCO2.
What is the InChIKey of 2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(3,3,3-trifluoropropylsulfanyl)acetonitrile?
The InChIKey is MJFZCFADHAVPQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO2S/c14-13(15,16)5-8-20-11(9-17)10-1-3-12(4-2-10)18-6-7-19-12/h10-11H,1-8H2.
What are the key properties of 2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(3,3,3-trifluoropropylsulfanyl)acetonitrile?
2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(3,3,3-trifluoropropylsulfanyl)acetonitrile has a molecular weight of 309.35 g/mol, XLogP of 3.50, 4 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-(3,3,3-trifluoropropylsulfanyl)acetonitrile is sourced from PubChem (CID 59378309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).