5-(3,4-difluorophenyl)sulfanylpyridine-2-carbonitrile

C12H6F2N2S — CID 115489947

IUPAC5-(3,4-difluorophenyl)sulfanylpyridine-2-carbonitrile
SMILESN#Cc1ccc(Sc2ccc(F)c(F)c2)cn1
InChIInChI=1S/C12H6F2N2S/c13-11-4-3-9(5-12(11)14)17-10-2-1-8(6-15)16-7-10/h1-5,7H
InChIKeyWAKWUVZNSAAJSY-UHFFFAOYSA-N
MW248.26 g/mol
LogP3.38
Rot. Bonds2

About 5-(3,4-difluorophenyl)sulfanylpyridine-2-carbonitrile

5-(3,4-difluorophenyl)sulfanylpyridine-2-carbonitrile (PubChem CID 115489947) has the molecular formula C12H6F2N2S and a molecular weight of 248.26 g/mol. Its IUPAC name is 5-(3,4-difluorophenyl)sulfanylpyridine-2-carbonitrile.

Molecular Properties

Compound Name5-(3,4-difluorophenyl)sulfanylpyridine-2-carbonitrile
PubChem CID115489947
Molecular FormulaC12H6F2N2S
Molecular Weight248.26 g/mol
Exact Mass248.02
IUPAC Name5-(3,4-difluorophenyl)sulfanylpyridine-2-carbonitrile
SMILESN#Cc1ccc(Sc2ccc(F)c(F)c2)cn1
InChIInChI=1S/C12H6F2N2S/c13-11-4-3-9(5-12(11)14)17-10-2-1-8(6-15)16-7-10/h1-5,7H
InChIKeyWAKWUVZNSAAJSY-UHFFFAOYSA-N
XLogP3.38
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-difluorophenyl)sulfanylpyridine-2-carbonitrile?
The IUPAC name of 5-(3,4-difluorophenyl)sulfanylpyridine-2-carbonitrile (CID 115489947) is 5-(3,4-difluorophenyl)sulfanylpyridine-2-carbonitrile.
What is the SMILES notation for 5-(3,4-difluorophenyl)sulfanylpyridine-2-carbonitrile?
The canonical SMILES for 5-(3,4-difluorophenyl)sulfanylpyridine-2-carbonitrile is N#Cc1ccc(Sc2ccc(F)c(F)c2)cn1.
What is the InChIKey of 5-(3,4-difluorophenyl)sulfanylpyridine-2-carbonitrile?
The InChIKey is WAKWUVZNSAAJSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F2N2S/c13-11-4-3-9(5-12(11)14)17-10-2-1-8(6-15)16-7-10/h1-5,7H.
What are the key properties of 5-(3,4-difluorophenyl)sulfanylpyridine-2-carbonitrile?
5-(3,4-difluorophenyl)sulfanylpyridine-2-carbonitrile has a molecular weight of 248.26 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-difluorophenyl)sulfanylpyridine-2-carbonitrile is sourced from PubChem (CID 115489947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).