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

C13H6F2N2O2S — CID 66737549

IUPAC5-(3,5-difluorophenyl)sulfanyl-2-nitrobenzonitrile
SMILESN#Cc1cc(Sc2cc(F)cc(F)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H6F2N2O2S/c14-9-4-10(15)6-12(5-9)20-11-1-2-13(17(18)19)8(3-11)7-16/h1-6H
InChIKeyOMBFHQASBBQTOG-UHFFFAOYSA-N
MW292.27 g/mol
LogP3.90
Rot. Bonds3

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

5-(3,5-difluorophenyl)sulfanyl-2-nitrobenzonitrile (PubChem CID 66737549) has the molecular formula C13H6F2N2O2S and a molecular weight of 292.27 g/mol. Its IUPAC name is 5-(3,5-difluorophenyl)sulfanyl-2-nitrobenzonitrile.

Molecular Properties

Compound Name5-(3,5-difluorophenyl)sulfanyl-2-nitrobenzonitrile
PubChem CID66737549
Molecular FormulaC13H6F2N2O2S
Molecular Weight292.27 g/mol
Exact Mass292.01
IUPAC Name5-(3,5-difluorophenyl)sulfanyl-2-nitrobenzonitrile
SMILESN#Cc1cc(Sc2cc(F)cc(F)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H6F2N2O2S/c14-9-4-10(15)6-12(5-9)20-11-1-2-13(17(18)19)8(3-11)7-16/h1-6H
InChIKeyOMBFHQASBBQTOG-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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Frequently Asked Questions

What is the IUPAC name of 5-(3,5-difluorophenyl)sulfanyl-2-nitrobenzonitrile?
The IUPAC name of 5-(3,5-difluorophenyl)sulfanyl-2-nitrobenzonitrile (CID 66737549) is 5-(3,5-difluorophenyl)sulfanyl-2-nitrobenzonitrile.
What is the SMILES notation for 5-(3,5-difluorophenyl)sulfanyl-2-nitrobenzonitrile?
The canonical SMILES for 5-(3,5-difluorophenyl)sulfanyl-2-nitrobenzonitrile is N#Cc1cc(Sc2cc(F)cc(F)c2)ccc1[N+](=O)[O-].
What is the InChIKey of 5-(3,5-difluorophenyl)sulfanyl-2-nitrobenzonitrile?
The InChIKey is OMBFHQASBBQTOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F2N2O2S/c14-9-4-10(15)6-12(5-9)20-11-1-2-13(17(18)19)8(3-11)7-16/h1-6H.
What are the key properties of 5-(3,5-difluorophenyl)sulfanyl-2-nitrobenzonitrile?
5-(3,5-difluorophenyl)sulfanyl-2-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 5-(3,5-difluorophenyl)sulfanyl-2-nitrobenzonitrile is sourced from PubChem (CID 66737549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).