3-(2,5-difluorophenyl)sulfanyl-4-nitrobenzonitrile

C13H6F2N2O2S — CID 133478494

IUPAC3-(2,5-difluorophenyl)sulfanyl-4-nitrobenzonitrile
SMILESN#Cc1ccc([N+](=O)[O-])c(Sc2cc(F)ccc2F)c1
InChIInChI=1S/C13H6F2N2O2S/c14-9-2-3-10(15)12(6-9)20-13-5-8(7-16)1-4-11(13)17(18)19/h1-6H
InChIKeyITWWRCSMLRMERU-UHFFFAOYSA-N
MW292.27 g/mol
LogP3.90
Rot. Bonds3

About 3-(2,5-difluorophenyl)sulfanyl-4-nitrobenzonitrile

3-(2,5-difluorophenyl)sulfanyl-4-nitrobenzonitrile (PubChem CID 133478494) has the molecular formula C13H6F2N2O2S and a molecular weight of 292.27 g/mol. Its IUPAC name is 3-(2,5-difluorophenyl)sulfanyl-4-nitrobenzonitrile.

Molecular Properties

Compound Name3-(2,5-difluorophenyl)sulfanyl-4-nitrobenzonitrile
PubChem CID133478494
Molecular FormulaC13H6F2N2O2S
Molecular Weight292.27 g/mol
Exact Mass292.01
IUPAC Name3-(2,5-difluorophenyl)sulfanyl-4-nitrobenzonitrile
SMILESN#Cc1ccc([N+](=O)[O-])c(Sc2cc(F)ccc2F)c1
InChIInChI=1S/C13H6F2N2O2S/c14-9-2-3-10(15)12(6-9)20-13-5-8(7-16)1-4-11(13)17(18)19/h1-6H
InChIKeyITWWRCSMLRMERU-UHFFFAOYSA-N
XLogP3.90
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.27
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(3,4-difluorophenyl)sulfanyl-4-nitrobenzonitrile
CID 133477815
2-(5-fluoro-2-nitrophenyl)sulfanylphenol
CID 62375935
5-(2,5-difluorophenyl)sulfanyl-2-nitroaniline
CID 106752195
4-nitro-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzonitrile
CID 133478727
3-(4-fluoroanilino)-4-nitrobenzonitrile
CID 118938253
6-(2,5-difluorophenyl)sulfanyl-5-nitropyridin-2-amine
CID 80884801
3-fluoro-4-[(5-fluoro-2-nitroanilino)methyl]benzonitrile
CID 63359669
3-(2,4-difluorophenyl)sulfanyl-N-methyl-4-nitrobenzamide
CID 10471482
3-fluoro-4-[(5-fluoro-2-nitrophenyl)methoxy]benzonitrile
CID 103792151
4-(2-bromo-4-fluorophenoxy)-3-nitrobenzonitrile
CID 34040057
3-(2-chloro-4-fluorophenoxy)-4-nitrobenzonitrile
CID 133477901
1-[5-(2,5-difluorophenyl)sulfanyl-2-nitrophenyl]ethanone
CID 104613917

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-difluorophenyl)sulfanyl-4-nitrobenzonitrile?
The IUPAC name of 3-(2,5-difluorophenyl)sulfanyl-4-nitrobenzonitrile (CID 133478494) is 3-(2,5-difluorophenyl)sulfanyl-4-nitrobenzonitrile.
What is the SMILES notation for 3-(2,5-difluorophenyl)sulfanyl-4-nitrobenzonitrile?
The canonical SMILES for 3-(2,5-difluorophenyl)sulfanyl-4-nitrobenzonitrile is N#Cc1ccc([N+](=O)[O-])c(Sc2cc(F)ccc2F)c1.
What is the InChIKey of 3-(2,5-difluorophenyl)sulfanyl-4-nitrobenzonitrile?
The InChIKey is ITWWRCSMLRMERU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F2N2O2S/c14-9-2-3-10(15)12(6-9)20-13-5-8(7-16)1-4-11(13)17(18)19/h1-6H.
What are the key properties of 3-(2,5-difluorophenyl)sulfanyl-4-nitrobenzonitrile?
3-(2,5-difluorophenyl)sulfanyl-4-nitrobenzonitrile has a molecular weight of 292.27 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-difluorophenyl)sulfanyl-4-nitrobenzonitrile is sourced from PubChem (CID 133478494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).