3,3,3-trifluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]propanenitrile

C8H7F3N2OS — CID 106922525

IUPAC3,3,3-trifluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]propanenitrile
SMILESCc1coc(SCC(C#N)C(F)(F)F)n1
InChIInChI=1S/C8H7F3N2OS/c1-5-3-14-7(13-5)15-4-6(2-12)8(9,10)11/h3,6H,4H2,1H3
InChIKeyNKPUXBFUPISPOY-UHFFFAOYSA-N
MW236.22 g/mol
LogP2.78
Rot. Bonds3

About 3,3,3-trifluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]propanenitrile

3,3,3-trifluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]propanenitrile (PubChem CID 106922525) has the molecular formula C8H7F3N2OS and a molecular weight of 236.22 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]propanenitrile.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]propanenitrile
PubChem CID106922525
Molecular FormulaC8H7F3N2OS
Molecular Weight236.22 g/mol
Exact Mass236.02
IUPAC Name3,3,3-trifluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]propanenitrile
SMILESCc1coc(SCC(C#N)C(F)(F)F)n1
InChIInChI=1S/C8H7F3N2OS/c1-5-3-14-7(13-5)15-4-6(2-12)8(9,10)11/h3,6H,4H2,1H3
InChIKeyNKPUXBFUPISPOY-UHFFFAOYSA-N
XLogP2.78
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 52.78
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-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]propanenitrile?
The IUPAC name of 3,3,3-trifluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]propanenitrile (CID 106922525) is 3,3,3-trifluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]propanenitrile.
What is the SMILES notation for 3,3,3-trifluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]propanenitrile?
The canonical SMILES for 3,3,3-trifluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]propanenitrile is Cc1coc(SCC(C#N)C(F)(F)F)n1.
What is the InChIKey of 3,3,3-trifluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]propanenitrile?
The InChIKey is NKPUXBFUPISPOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3N2OS/c1-5-3-14-7(13-5)15-4-6(2-12)8(9,10)11/h3,6H,4H2,1H3.
What are the key properties of 3,3,3-trifluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]propanenitrile?
3,3,3-trifluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]propanenitrile has a molecular weight of 236.22 g/mol, XLogP of 2.78, 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-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]propanenitrile is sourced from PubChem (CID 106922525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).