3-nitro-4-phenylsulfanylbenzonitrile

C13H8N2O2S — CID 29106440

IUPAC3-nitro-4-phenylsulfanylbenzonitrile
SMILESN#Cc1ccc(Sc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H8N2O2S/c14-9-10-6-7-13(12(8-10)15(16)17)18-11-4-2-1-3-5-11/h1-8H
InChIKeyNSLBAXFNDWLRIM-UHFFFAOYSA-N
MW256.29 g/mol
LogP3.62
Rot. Bonds3

About 3-nitro-4-phenylsulfanylbenzonitrile

3-nitro-4-phenylsulfanylbenzonitrile (PubChem CID 29106440) has the molecular formula C13H8N2O2S and a molecular weight of 256.29 g/mol. Its IUPAC name is 3-nitro-4-phenylsulfanylbenzonitrile.

Molecular Properties

Compound Name3-nitro-4-phenylsulfanylbenzonitrile
PubChem CID29106440
Molecular FormulaC13H8N2O2S
Molecular Weight256.29 g/mol
Exact Mass256.03
IUPAC Name3-nitro-4-phenylsulfanylbenzonitrile
SMILESN#Cc1ccc(Sc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H8N2O2S/c14-9-10-6-7-13(12(8-10)15(16)17)18-11-4-2-1-3-5-11/h1-8H
InChIKeyNSLBAXFNDWLRIM-UHFFFAOYSA-N
XLogP3.62
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.29
LogP ≤ 53.62
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 3-nitro-4-phenylsulfanylbenzonitrile?
The IUPAC name of 3-nitro-4-phenylsulfanylbenzonitrile (CID 29106440) is 3-nitro-4-phenylsulfanylbenzonitrile.
What is the SMILES notation for 3-nitro-4-phenylsulfanylbenzonitrile?
The canonical SMILES for 3-nitro-4-phenylsulfanylbenzonitrile is N#Cc1ccc(Sc2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-4-phenylsulfanylbenzonitrile?
The InChIKey is NSLBAXFNDWLRIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N2O2S/c14-9-10-6-7-13(12(8-10)15(16)17)18-11-4-2-1-3-5-11/h1-8H.
What are the key properties of 3-nitro-4-phenylsulfanylbenzonitrile?
3-nitro-4-phenylsulfanylbenzonitrile has a molecular weight of 256.29 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-phenylsulfanylbenzonitrile is sourced from PubChem (CID 29106440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).