3-nitro-2-sulfanylbenzonitrile

C7H4N2O2S — CID 91874106

IUPAC3-nitro-2-sulfanylbenzonitrile
SMILESN#Cc1cccc([N+](=O)[O-])c1S
InChIInChI=1S/C7H4N2O2S/c8-4-5-2-1-3-6(7(5)12)9(10)11/h1-3,12H
InChIKeySNBAXFQXIRIXLE-UHFFFAOYSA-N
MW180.19 g/mol
LogP1.76
Rot. Bonds1

About 3-nitro-2-sulfanylbenzonitrile

3-nitro-2-sulfanylbenzonitrile (PubChem CID 91874106) has the molecular formula C7H4N2O2S and a molecular weight of 180.19 g/mol. Its IUPAC name is 3-nitro-2-sulfanylbenzonitrile.

Molecular Properties

Compound Name3-nitro-2-sulfanylbenzonitrile
PubChem CID91874106
Molecular FormulaC7H4N2O2S
Molecular Weight180.19 g/mol
Exact Mass180.00
IUPAC Name3-nitro-2-sulfanylbenzonitrile
SMILESN#Cc1cccc([N+](=O)[O-])c1S
InChIInChI=1S/C7H4N2O2S/c8-4-5-2-1-3-6(7(5)12)9(10)11/h1-3,12H
InChIKeySNBAXFQXIRIXLE-UHFFFAOYSA-N
XLogP1.76
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.19
LogP ≤ 51.76
H-Bond Donors ≤ 51
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-3-nitrobenzonitrile
CID 23291017
2,3-dinitrobenzonitrile;hydrochloride
CID 19591333
2-(2-nitrophenyl)sulfanyl-3-sulfanylbenzonitrile
CID 54330096
2-nitro-6-sulfanylbenzonitrile
CID 150896521
3-fluoro-4-nitro-2-sulfanylbenzonitrile
CID 171012215
2-(cyclopentylamino)-3-nitrobenzonitrile
CID 175743449
6-iodo-3-nitro-2-sulfanylbenzonitrile
CID 171026630
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CID 174895848
2-hydrazinyl-6-nitrobenzenethiol
CID 130775094
4-(2-cyano-6-nitrophenyl)benzene-1,3-dicarbonitrile
CID 173364368
3-fluoro-2-sulfanylbenzonitrile
CID 23160292
2-[(2-methyl-3-nitrophenoxy)methyl]benzonitrile
CID 47214179

Frequently Asked Questions

What is the IUPAC name of 3-nitro-2-sulfanylbenzonitrile?
The IUPAC name of 3-nitro-2-sulfanylbenzonitrile (CID 91874106) is 3-nitro-2-sulfanylbenzonitrile.
What is the SMILES notation for 3-nitro-2-sulfanylbenzonitrile?
The canonical SMILES for 3-nitro-2-sulfanylbenzonitrile is N#Cc1cccc([N+](=O)[O-])c1S.
What is the InChIKey of 3-nitro-2-sulfanylbenzonitrile?
The InChIKey is SNBAXFQXIRIXLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4N2O2S/c8-4-5-2-1-3-6(7(5)12)9(10)11/h1-3,12H.
What are the key properties of 3-nitro-2-sulfanylbenzonitrile?
3-nitro-2-sulfanylbenzonitrile has a molecular weight of 180.19 g/mol, XLogP of 1.76, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-2-sulfanylbenzonitrile is sourced from PubChem (CID 91874106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).