2-[3-methylsulfanyl-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetonitrile

C9H7F3N2OS — CID 14836996

IUPAC2-[3-methylsulfanyl-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetonitrile
SMILESCSc1cc(C(F)(F)F)cn(CC#N)c1=O
InChIInChI=1S/C9H7F3N2OS/c1-16-7-4-6(9(10,11)12)5-14(3-2-13)8(7)15/h4-5H,3H2,1H3
InChIKeyLQBMWKCXIPMRMM-UHFFFAOYSA-N
MW248.23 g/mol
LogP2.11
Rot. Bonds2

About 2-[3-methylsulfanyl-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetonitrile

2-[3-methylsulfanyl-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetonitrile (PubChem CID 14836996) has the molecular formula C9H7F3N2OS and a molecular weight of 248.23 g/mol. Its IUPAC name is 2-[3-methylsulfanyl-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetonitrile.

Molecular Properties

Compound Name2-[3-methylsulfanyl-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetonitrile
PubChem CID14836996
Molecular FormulaC9H7F3N2OS
Molecular Weight248.23 g/mol
Exact Mass248.02
IUPAC Name2-[3-methylsulfanyl-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetonitrile
SMILESCSc1cc(C(F)(F)F)cn(CC#N)c1=O
InChIInChI=1S/C9H7F3N2OS/c1-16-7-4-6(9(10,11)12)5-14(3-2-13)8(7)15/h4-5H,3H2,1H3
InChIKeyLQBMWKCXIPMRMM-UHFFFAOYSA-N
XLogP2.11
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[3-methylsulfanyl-2-oxo-5-(trifluoromethyl)-1-pyridinyl]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-methylsulfanyl-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetonitrile?
The IUPAC name of 2-[3-methylsulfanyl-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetonitrile (CID 14836996) is 2-[3-methylsulfanyl-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetonitrile.
What is the SMILES notation for 2-[3-methylsulfanyl-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetonitrile?
The canonical SMILES for 2-[3-methylsulfanyl-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetonitrile is CSc1cc(C(F)(F)F)cn(CC#N)c1=O.
What is the InChIKey of 2-[3-methylsulfanyl-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetonitrile?
The InChIKey is LQBMWKCXIPMRMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N2OS/c1-16-7-4-6(9(10,11)12)5-14(3-2-13)8(7)15/h4-5H,3H2,1H3.
What are the key properties of 2-[3-methylsulfanyl-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetonitrile?
2-[3-methylsulfanyl-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetonitrile has a molecular weight of 248.23 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methylsulfanyl-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetonitrile is sourced from PubChem (CID 14836996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).