2-[[3-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetonitrile

C8H5F3N2S — CID 2744981

IUPAC2-[[3-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetonitrile
SMILESN#CCSc1ncccc1C(F)(F)F
InChIInChI=1S/C8H5F3N2S/c9-8(10,11)6-2-1-4-13-7(6)14-5-3-12/h1-2,4H,5H2
InChIKeyFYHWEOIUPRGTQM-UHFFFAOYSA-N
MW218.20 g/mol
LogP2.72
Rot. Bonds2

About 2-[[3-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetonitrile

2-[[3-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetonitrile (PubChem CID 2744981) has the molecular formula C8H5F3N2S and a molecular weight of 218.20 g/mol. Its IUPAC name is 2-[[3-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetonitrile.

Molecular Properties

Compound Name2-[[3-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetonitrile
PubChem CID2744981
Molecular FormulaC8H5F3N2S
Molecular Weight218.20 g/mol
Exact Mass218.01
IUPAC Name2-[[3-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetonitrile
SMILESN#CCSc1ncccc1C(F)(F)F
InChIInChI=1S/C8H5F3N2S/c9-8(10,11)6-2-1-4-13-7(6)14-5-3-12/h1-2,4H,5H2
InChIKeyFYHWEOIUPRGTQM-UHFFFAOYSA-N
XLogP2.72
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.20
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetonitrile?
The IUPAC name of 2-[[3-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetonitrile (CID 2744981) is 2-[[3-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetonitrile.
What is the SMILES notation for 2-[[3-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetonitrile?
The canonical SMILES for 2-[[3-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetonitrile is N#CCSc1ncccc1C(F)(F)F.
What is the InChIKey of 2-[[3-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetonitrile?
The InChIKey is FYHWEOIUPRGTQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3N2S/c9-8(10,11)6-2-1-4-13-7(6)14-5-3-12/h1-2,4H,5H2.
What are the key properties of 2-[[3-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetonitrile?
2-[[3-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetonitrile has a molecular weight of 218.20 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetonitrile is sourced from PubChem (CID 2744981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).