3,3,3-trifluoro-2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]propanenitrile

C9H8F3N3S — CID 103371231

IUPAC3,3,3-trifluoro-2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]propanenitrile
SMILESCc1ccnc(SCC(C#N)C(F)(F)F)n1
InChIInChI=1S/C9H8F3N3S/c1-6-2-3-14-8(15-6)16-5-7(4-13)9(10,11)12/h2-3,7H,5H2,1H3
InChIKeyXQOLKDZUCBNVOE-UHFFFAOYSA-N
MW247.25 g/mol
LogP2.58
Rot. Bonds3

About 3,3,3-trifluoro-2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]propanenitrile

3,3,3-trifluoro-2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]propanenitrile (PubChem CID 103371231) has the molecular formula C9H8F3N3S and a molecular weight of 247.25 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]propanenitrile.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]propanenitrile
PubChem CID103371231
Molecular FormulaC9H8F3N3S
Molecular Weight247.25 g/mol
Exact Mass247.04
IUPAC Name3,3,3-trifluoro-2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]propanenitrile
SMILESCc1ccnc(SCC(C#N)C(F)(F)F)n1
InChIInChI=1S/C9H8F3N3S/c1-6-2-3-14-8(15-6)16-5-7(4-13)9(10,11)12/h2-3,7H,5H2,1H3
InChIKeyXQOLKDZUCBNVOE-UHFFFAOYSA-N
XLogP2.58
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 52.58
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-methylpyrimidin-2-yl)sulfanylmethyl]propanenitrile?
The IUPAC name of 3,3,3-trifluoro-2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]propanenitrile (CID 103371231) is 3,3,3-trifluoro-2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]propanenitrile.
What is the SMILES notation for 3,3,3-trifluoro-2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]propanenitrile?
The canonical SMILES for 3,3,3-trifluoro-2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]propanenitrile is Cc1ccnc(SCC(C#N)C(F)(F)F)n1.
What is the InChIKey of 3,3,3-trifluoro-2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]propanenitrile?
The InChIKey is XQOLKDZUCBNVOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3N3S/c1-6-2-3-14-8(15-6)16-5-7(4-13)9(10,11)12/h2-3,7H,5H2,1H3.
What are the key properties of 3,3,3-trifluoro-2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]propanenitrile?
3,3,3-trifluoro-2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]propanenitrile has a molecular weight of 247.25 g/mol, XLogP of 2.58, 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-methylpyrimidin-2-yl)sulfanylmethyl]propanenitrile is sourced from PubChem (CID 103371231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).