5-nitro-2-phenylsulfanylbenzonitrile

C13H8N2O2S — CID 706762

IUPAC5-nitro-2-phenylsulfanylbenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1Sc1ccccc1
InChIInChI=1S/C13H8N2O2S/c14-9-10-8-11(15(16)17)6-7-13(10)18-12-4-2-1-3-5-12/h1-8H
InChIKeyKUWFTPAQURHOBN-UHFFFAOYSA-N
MW256.29 g/mol
LogP3.62
Rot. Bonds3

About 5-nitro-2-phenylsulfanylbenzonitrile

5-nitro-2-phenylsulfanylbenzonitrile (PubChem CID 706762) has the molecular formula C13H8N2O2S and a molecular weight of 256.29 g/mol. Its IUPAC name is 5-nitro-2-phenylsulfanylbenzonitrile.

Molecular Properties

Compound Name5-nitro-2-phenylsulfanylbenzonitrile
PubChem CID706762
Molecular FormulaC13H8N2O2S
Molecular Weight256.29 g/mol
Exact Mass256.03
IUPAC Name5-nitro-2-phenylsulfanylbenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1Sc1ccccc1
InChIInChI=1S/C13H8N2O2S/c14-9-10-8-11(15(16)17)6-7-13(10)18-12-4-2-1-3-5-12/h1-8H
InChIKeyKUWFTPAQURHOBN-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 5-nitro-2-phenylsulfanylbenzonitrile?
The IUPAC name of 5-nitro-2-phenylsulfanylbenzonitrile (CID 706762) is 5-nitro-2-phenylsulfanylbenzonitrile.
What is the SMILES notation for 5-nitro-2-phenylsulfanylbenzonitrile?
The canonical SMILES for 5-nitro-2-phenylsulfanylbenzonitrile is N#Cc1cc([N+](=O)[O-])ccc1Sc1ccccc1.
What is the InChIKey of 5-nitro-2-phenylsulfanylbenzonitrile?
The InChIKey is KUWFTPAQURHOBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N2O2S/c14-9-10-8-11(15(16)17)6-7-13(10)18-12-4-2-1-3-5-12/h1-8H.
What are the key properties of 5-nitro-2-phenylsulfanylbenzonitrile?
5-nitro-2-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 5-nitro-2-phenylsulfanylbenzonitrile is sourced from PubChem (CID 706762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).