3,3,3-trifluoro-2-(1,3-oxazol-2-ylsulfanylmethyl)propanenitrile

C7H5F3N2OS — CID 106922479

IUPAC3,3,3-trifluoro-2-(1,3-oxazol-2-ylsulfanylmethyl)propanenitrile
SMILESN#CC(CSc1ncco1)C(F)(F)F
InChIInChI=1S/C7H5F3N2OS/c8-7(9,10)5(3-11)4-14-6-12-1-2-13-6/h1-2,5H,4H2
InChIKeyVQUWNHGUNOTGSG-UHFFFAOYSA-N
MW222.19 g/mol
LogP2.47
Rot. Bonds3

About 3,3,3-trifluoro-2-(1,3-oxazol-2-ylsulfanylmethyl)propanenitrile

3,3,3-trifluoro-2-(1,3-oxazol-2-ylsulfanylmethyl)propanenitrile (PubChem CID 106922479) has the molecular formula C7H5F3N2OS and a molecular weight of 222.19 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-(1,3-oxazol-2-ylsulfanylmethyl)propanenitrile.

Molecular Properties

Compound Name3,3,3-trifluoro-2-(1,3-oxazol-2-ylsulfanylmethyl)propanenitrile
PubChem CID106922479
Molecular FormulaC7H5F3N2OS
Molecular Weight222.19 g/mol
Exact Mass222.01
IUPAC Name3,3,3-trifluoro-2-(1,3-oxazol-2-ylsulfanylmethyl)propanenitrile
SMILESN#CC(CSc1ncco1)C(F)(F)F
InChIInChI=1S/C7H5F3N2OS/c8-7(9,10)5(3-11)4-14-6-12-1-2-13-6/h1-2,5H,4H2
InChIKeyVQUWNHGUNOTGSG-UHFFFAOYSA-N
XLogP2.47
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.19
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-(1,3-oxazol-2-ylsulfanylmethyl)propanenitrile?
The IUPAC name of 3,3,3-trifluoro-2-(1,3-oxazol-2-ylsulfanylmethyl)propanenitrile (CID 106922479) is 3,3,3-trifluoro-2-(1,3-oxazol-2-ylsulfanylmethyl)propanenitrile.
What is the SMILES notation for 3,3,3-trifluoro-2-(1,3-oxazol-2-ylsulfanylmethyl)propanenitrile?
The canonical SMILES for 3,3,3-trifluoro-2-(1,3-oxazol-2-ylsulfanylmethyl)propanenitrile is N#CC(CSc1ncco1)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-(1,3-oxazol-2-ylsulfanylmethyl)propanenitrile?
The InChIKey is VQUWNHGUNOTGSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F3N2OS/c8-7(9,10)5(3-11)4-14-6-12-1-2-13-6/h1-2,5H,4H2.
What are the key properties of 3,3,3-trifluoro-2-(1,3-oxazol-2-ylsulfanylmethyl)propanenitrile?
3,3,3-trifluoro-2-(1,3-oxazol-2-ylsulfanylmethyl)propanenitrile has a molecular weight of 222.19 g/mol, XLogP of 2.47, 3 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-(1,3-oxazol-2-ylsulfanylmethyl)propanenitrile is sourced from PubChem (CID 106922479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).