4-(3,5-difluorophenyl)sulfanylbenzonitrile

C13H7F2NS — CID 71817816

IUPAC4-(3,5-difluorophenyl)sulfanylbenzonitrile
SMILESN#Cc1ccc(Sc2cc(F)cc(F)c2)cc1
InChIInChI=1S/C13H7F2NS/c14-10-5-11(15)7-13(6-10)17-12-3-1-9(8-16)2-4-12/h1-7H
InChIKeyMWYJADGMSDCBPR-UHFFFAOYSA-N
MW247.27 g/mol
LogP3.99
Rot. Bonds2

About 4-(3,5-difluorophenyl)sulfanylbenzonitrile

4-(3,5-difluorophenyl)sulfanylbenzonitrile (PubChem CID 71817816) has the molecular formula C13H7F2NS and a molecular weight of 247.27 g/mol. Its IUPAC name is 4-(3,5-difluorophenyl)sulfanylbenzonitrile.

Molecular Properties

Compound Name4-(3,5-difluorophenyl)sulfanylbenzonitrile
PubChem CID71817816
Molecular FormulaC13H7F2NS
Molecular Weight247.27 g/mol
Exact Mass247.03
IUPAC Name4-(3,5-difluorophenyl)sulfanylbenzonitrile
SMILESN#Cc1ccc(Sc2cc(F)cc(F)c2)cc1
InChIInChI=1S/C13H7F2NS/c14-10-5-11(15)7-13(6-10)17-12-3-1-9(8-16)2-4-12/h1-7H
InChIKeyMWYJADGMSDCBPR-UHFFFAOYSA-N
XLogP3.99
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.27
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-difluorophenyl)sulfanylbenzonitrile?
The IUPAC name of 4-(3,5-difluorophenyl)sulfanylbenzonitrile (CID 71817816) is 4-(3,5-difluorophenyl)sulfanylbenzonitrile.
What is the SMILES notation for 4-(3,5-difluorophenyl)sulfanylbenzonitrile?
The canonical SMILES for 4-(3,5-difluorophenyl)sulfanylbenzonitrile is N#Cc1ccc(Sc2cc(F)cc(F)c2)cc1.
What is the InChIKey of 4-(3,5-difluorophenyl)sulfanylbenzonitrile?
The InChIKey is MWYJADGMSDCBPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F2NS/c14-10-5-11(15)7-13(6-10)17-12-3-1-9(8-16)2-4-12/h1-7H.
What are the key properties of 4-(3,5-difluorophenyl)sulfanylbenzonitrile?
4-(3,5-difluorophenyl)sulfanylbenzonitrile has a molecular weight of 247.27 g/mol, XLogP of 3.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-difluorophenyl)sulfanylbenzonitrile is sourced from PubChem (CID 71817816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).