2-(2-nitrophenyl)sulfanyl-3-sulfanylbenzonitrile

C13H8N2O2S2 — CID 54330096

IUPAC2-(2-nitrophenyl)sulfanyl-3-sulfanylbenzonitrile
SMILESN#Cc1cccc(S)c1Sc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H8N2O2S2/c14-8-9-4-3-6-11(18)13(9)19-12-7-2-1-5-10(12)15(16)17/h1-7,18H
InChIKeySXSOHOMCFIMYBW-UHFFFAOYSA-N
MW288.35 g/mol
LogP3.91
Rot. Bonds3

About 2-(2-nitrophenyl)sulfanyl-3-sulfanylbenzonitrile

2-(2-nitrophenyl)sulfanyl-3-sulfanylbenzonitrile (PubChem CID 54330096) has the molecular formula C13H8N2O2S2 and a molecular weight of 288.35 g/mol. Its IUPAC name is 2-(2-nitrophenyl)sulfanyl-3-sulfanylbenzonitrile.

Molecular Properties

Compound Name2-(2-nitrophenyl)sulfanyl-3-sulfanylbenzonitrile
PubChem CID54330096
Molecular FormulaC13H8N2O2S2
Molecular Weight288.35 g/mol
Exact Mass288.00
IUPAC Name2-(2-nitrophenyl)sulfanyl-3-sulfanylbenzonitrile
SMILESN#Cc1cccc(S)c1Sc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H8N2O2S2/c14-8-9-4-3-6-11(18)13(9)19-12-7-2-1-5-10(12)15(16)17/h1-7,18H
InChIKeySXSOHOMCFIMYBW-UHFFFAOYSA-N
XLogP3.91
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

Analyze 2-(2-nitrophenyl)sulfanyl-3-sulfanylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-nitro-2-sulfanylbenzonitrile
CID 91874106
2-nitro-6-sulfanylbenzonitrile
CID 150896521
6-(2-nitrophenyl)sulfanylpyridine-2-carbonitrile
CID 64595786
2,3-dinitrobenzonitrile;hydrochloride
CID 19591333
2-fluoro-3-nitrobenzonitrile
CID 23291017
2-fluoro-3-nitrobenzenethiol
CID 150966196
1-(2,3-dinitrophenyl)sulfanyl-2,3-dinitrobenzene
CID 54456193
1-fluoro-2-nitro-3-(2-nitrophenyl)sulfanylbenzene
CID 62690853
3-(2-hydroxyphenyl)sulfanyl-2-nitrobenzonitrile
CID 104720094
2-(2,6-dinitrophenyl)sulfanyl-1,3-dinitrobenzene
CID 154253761
1-(difluoromethylsulfanyl)-2-nitrobenzene
CID 131851739
5,6-dimethyl-3-(2-nitrophenyl)sulfanylpyridazine-4-carbonitrile
CID 61097263

Frequently Asked Questions

What is the IUPAC name of 2-(2-nitrophenyl)sulfanyl-3-sulfanylbenzonitrile?
The IUPAC name of 2-(2-nitrophenyl)sulfanyl-3-sulfanylbenzonitrile (CID 54330096) is 2-(2-nitrophenyl)sulfanyl-3-sulfanylbenzonitrile.
What is the SMILES notation for 2-(2-nitrophenyl)sulfanyl-3-sulfanylbenzonitrile?
The canonical SMILES for 2-(2-nitrophenyl)sulfanyl-3-sulfanylbenzonitrile is N#Cc1cccc(S)c1Sc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-(2-nitrophenyl)sulfanyl-3-sulfanylbenzonitrile?
The InChIKey is SXSOHOMCFIMYBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N2O2S2/c14-8-9-4-3-6-11(18)13(9)19-12-7-2-1-5-10(12)15(16)17/h1-7,18H.
What are the key properties of 2-(2-nitrophenyl)sulfanyl-3-sulfanylbenzonitrile?
2-(2-nitrophenyl)sulfanyl-3-sulfanylbenzonitrile has a molecular weight of 288.35 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitrophenyl)sulfanyl-3-sulfanylbenzonitrile is sourced from PubChem (CID 54330096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).