2-[(2-methylsulfanylpyrimidin-5-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile

C12H11F3N4S — CID 87696734

IUPAC2-[(2-methylsulfanylpyrimidin-5-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
SMILESCSc1ncc(CC(C#N)(C#N)CCC(F)(F)F)cn1
InChIInChI=1S/C12H11F3N4S/c1-20-10-18-5-9(6-19-10)4-11(7-16,8-17)2-3-12(13,14)15/h5-6H,2-4H2,1H3
InChIKeyFGIOGHPAKOZFHR-UHFFFAOYSA-N
MW300.31 g/mol
LogP3.12
Rot. Bonds5

About 2-[(2-methylsulfanylpyrimidin-5-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile

2-[(2-methylsulfanylpyrimidin-5-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile (PubChem CID 87696734) has the molecular formula C12H11F3N4S and a molecular weight of 300.31 g/mol. Its IUPAC name is 2-[(2-methylsulfanylpyrimidin-5-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile.

Molecular Properties

Compound Name2-[(2-methylsulfanylpyrimidin-5-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
PubChem CID87696734
Molecular FormulaC12H11F3N4S
Molecular Weight300.31 g/mol
Exact Mass300.07
IUPAC Name2-[(2-methylsulfanylpyrimidin-5-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
SMILESCSc1ncc(CC(C#N)(C#N)CCC(F)(F)F)cn1
InChIInChI=1S/C12H11F3N4S/c1-20-10-18-5-9(6-19-10)4-11(7-16,8-17)2-3-12(13,14)15/h5-6H,2-4H2,1H3
InChIKeyFGIOGHPAKOZFHR-UHFFFAOYSA-N
XLogP3.12
TPSA73.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylsulfanylpyrimidin-5-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
The IUPAC name of 2-[(2-methylsulfanylpyrimidin-5-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile (CID 87696734) is 2-[(2-methylsulfanylpyrimidin-5-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile.
What is the SMILES notation for 2-[(2-methylsulfanylpyrimidin-5-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
The canonical SMILES for 2-[(2-methylsulfanylpyrimidin-5-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile is CSc1ncc(CC(C#N)(C#N)CCC(F)(F)F)cn1.
What is the InChIKey of 2-[(2-methylsulfanylpyrimidin-5-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
The InChIKey is FGIOGHPAKOZFHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N4S/c1-20-10-18-5-9(6-19-10)4-11(7-16,8-17)2-3-12(13,14)15/h5-6H,2-4H2,1H3.
What are the key properties of 2-[(2-methylsulfanylpyrimidin-5-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
2-[(2-methylsulfanylpyrimidin-5-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile has a molecular weight of 300.31 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylsulfanylpyrimidin-5-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile is sourced from PubChem (CID 87696734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).