2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetonitrile

C8H4ClF3N2S — CID 2773907

IUPAC2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetonitrile
SMILESN#CCSc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C8H4ClF3N2S/c9-6-3-5(8(10,11)12)4-14-7(6)15-2-1-13/h3-4H,2H2
InChIKeyKWHJLVBRXJHTRQ-UHFFFAOYSA-N
MW252.65 g/mol
LogP3.37
Rot. Bonds2

About 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetonitrile

2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetonitrile (PubChem CID 2773907) has the molecular formula C8H4ClF3N2S and a molecular weight of 252.65 g/mol. Its IUPAC name is 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetonitrile.

Molecular Properties

Compound Name2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetonitrile
PubChem CID2773907
Molecular FormulaC8H4ClF3N2S
Molecular Weight252.65 g/mol
Exact Mass251.97
IUPAC Name2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetonitrile
SMILESN#CCSc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C8H4ClF3N2S/c9-6-3-5(8(10,11)12)4-14-7(6)15-2-1-13/h3-4H,2H2
InChIKeyKWHJLVBRXJHTRQ-UHFFFAOYSA-N
XLogP3.37
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.65
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetonitrile?
The IUPAC name of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetonitrile (CID 2773907) is 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetonitrile.
What is the SMILES notation for 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetonitrile?
The canonical SMILES for 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetonitrile is N#CCSc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetonitrile?
The InChIKey is KWHJLVBRXJHTRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClF3N2S/c9-6-3-5(8(10,11)12)4-14-7(6)15-2-1-13/h3-4H,2H2.
What are the key properties of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetonitrile?
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetonitrile has a molecular weight of 252.65 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetonitrile is sourced from PubChem (CID 2773907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).