5-(2,4-difluorophenyl)-2-sulfanylbenzonitrile

C13H7F2NS — CID 67074742

IUPAC5-(2,4-difluorophenyl)-2-sulfanylbenzonitrile
SMILESN#Cc1cc(-c2ccc(F)cc2F)ccc1S
InChIInChI=1S/C13H7F2NS/c14-10-2-3-11(12(15)6-10)8-1-4-13(17)9(5-8)7-16/h1-6,17H
InChIKeyYQOHJVNQBVSETA-UHFFFAOYSA-N
MW247.27 g/mol
LogP3.79
Rot. Bonds1

About 5-(2,4-difluorophenyl)-2-sulfanylbenzonitrile

5-(2,4-difluorophenyl)-2-sulfanylbenzonitrile (PubChem CID 67074742) has the molecular formula C13H7F2NS and a molecular weight of 247.27 g/mol. Its IUPAC name is 5-(2,4-difluorophenyl)-2-sulfanylbenzonitrile.

Molecular Properties

Compound Name5-(2,4-difluorophenyl)-2-sulfanylbenzonitrile
PubChem CID67074742
Molecular FormulaC13H7F2NS
Molecular Weight247.27 g/mol
Exact Mass247.03
IUPAC Name5-(2,4-difluorophenyl)-2-sulfanylbenzonitrile
SMILESN#Cc1cc(-c2ccc(F)cc2F)ccc1S
InChIInChI=1S/C13H7F2NS/c14-10-2-3-11(12(15)6-10)8-1-4-13(17)9(5-8)7-16/h1-6,17H
InChIKeyYQOHJVNQBVSETA-UHFFFAOYSA-N
XLogP3.79
TPSA23.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.27
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2,4-difluorophenyl)-2-sulfanylbenzonitrile?
The IUPAC name of 5-(2,4-difluorophenyl)-2-sulfanylbenzonitrile (CID 67074742) is 5-(2,4-difluorophenyl)-2-sulfanylbenzonitrile.
What is the SMILES notation for 5-(2,4-difluorophenyl)-2-sulfanylbenzonitrile?
The canonical SMILES for 5-(2,4-difluorophenyl)-2-sulfanylbenzonitrile is N#Cc1cc(-c2ccc(F)cc2F)ccc1S.
What is the InChIKey of 5-(2,4-difluorophenyl)-2-sulfanylbenzonitrile?
The InChIKey is YQOHJVNQBVSETA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F2NS/c14-10-2-3-11(12(15)6-10)8-1-4-13(17)9(5-8)7-16/h1-6,17H.
What are the key properties of 5-(2,4-difluorophenyl)-2-sulfanylbenzonitrile?
5-(2,4-difluorophenyl)-2-sulfanylbenzonitrile has a molecular weight of 247.27 g/mol, XLogP of 3.79, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-difluorophenyl)-2-sulfanylbenzonitrile is sourced from PubChem (CID 67074742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).