3,3,3-trifluoro-2-methyl-2-[methyl(propylsulfanyl)phosphoryl]oxypropanenitrile

C8H13F3NO2PS — CID 54483407

IUPAC3,3,3-trifluoro-2-methyl-2-[methyl(propylsulfanyl)phosphoryl]oxypropanenitrile
SMILESCCCSP(C)(=O)OC(C)(C#N)C(F)(F)F
InChIInChI=1S/C8H13F3NO2PS/c1-4-5-16-15(3,13)14-7(2,6-12)8(9,10)11/h4-5H2,1-3H3
InChIKeyXQPLXGIBISVLLY-UHFFFAOYSA-N
MW275.23 g/mol
LogP3.81
Rot. Bonds5

About 3,3,3-trifluoro-2-methyl-2-[methyl(propylsulfanyl)phosphoryl]oxypropanenitrile

3,3,3-trifluoro-2-methyl-2-[methyl(propylsulfanyl)phosphoryl]oxypropanenitrile (PubChem CID 54483407) has the molecular formula C8H13F3NO2PS and a molecular weight of 275.23 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-[methyl(propylsulfanyl)phosphoryl]oxypropanenitrile.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-[methyl(propylsulfanyl)phosphoryl]oxypropanenitrile
PubChem CID54483407
Molecular FormulaC8H13F3NO2PS
Molecular Weight275.23 g/mol
Exact Mass275.04
IUPAC Name3,3,3-trifluoro-2-methyl-2-[methyl(propylsulfanyl)phosphoryl]oxypropanenitrile
SMILESCCCSP(C)(=O)OC(C)(C#N)C(F)(F)F
InChIInChI=1S/C8H13F3NO2PS/c1-4-5-16-15(3,13)14-7(2,6-12)8(9,10)11/h4-5H2,1-3H3
InChIKeyXQPLXGIBISVLLY-UHFFFAOYSA-N
XLogP3.81
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.23
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-[methyl(propylsulfanyl)phosphoryl]oxypropanenitrile?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-[methyl(propylsulfanyl)phosphoryl]oxypropanenitrile (CID 54483407) is 3,3,3-trifluoro-2-methyl-2-[methyl(propylsulfanyl)phosphoryl]oxypropanenitrile.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-[methyl(propylsulfanyl)phosphoryl]oxypropanenitrile?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-[methyl(propylsulfanyl)phosphoryl]oxypropanenitrile is CCCSP(C)(=O)OC(C)(C#N)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-[methyl(propylsulfanyl)phosphoryl]oxypropanenitrile?
The InChIKey is XQPLXGIBISVLLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3NO2PS/c1-4-5-16-15(3,13)14-7(2,6-12)8(9,10)11/h4-5H2,1-3H3.
What are the key properties of 3,3,3-trifluoro-2-methyl-2-[methyl(propylsulfanyl)phosphoryl]oxypropanenitrile?
3,3,3-trifluoro-2-methyl-2-[methyl(propylsulfanyl)phosphoryl]oxypropanenitrile has a molecular weight of 275.23 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-methyl-2-[methyl(propylsulfanyl)phosphoryl]oxypropanenitrile is sourced from PubChem (CID 54483407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).