benzenethiol;1,4-dinitrobenzene

C12H10N2O4S — CID 174543198

IUPACbenzenethiol;1,4-dinitrobenzene
SMILESO=[N+]([O-])c1ccc([N+](=O)[O-])cc1.Sc1ccccc1
InChIInChI=1S/C6H4N2O4.C6H6S/c9-7(10)5-1-2-6(4-3-5)8(11)12;7-6-4-2-1-3-5-6/h1-4H;1-5,7H
InChIKeyWMXNLTPLLPYDIF-UHFFFAOYSA-N
MW278.29 g/mol
LogP3.48
Rot. Bonds2

About benzenethiol;1,4-dinitrobenzene

benzenethiol;1,4-dinitrobenzene (PubChem CID 174543198) has the molecular formula C12H10N2O4S and a molecular weight of 278.29 g/mol. Its IUPAC name is benzenethiol;1,4-dinitrobenzene.

Molecular Properties

Compound Namebenzenethiol;1,4-dinitrobenzene
PubChem CID174543198
Molecular FormulaC12H10N2O4S
Molecular Weight278.29 g/mol
Exact Mass278.04
IUPAC Namebenzenethiol;1,4-dinitrobenzene
SMILESO=[N+]([O-])c1ccc([N+](=O)[O-])cc1.Sc1ccccc1
InChIInChI=1S/C6H4N2O4.C6H6S/c9-7(10)5-1-2-6(4-3-5)8(11)12;7-6-4-2-1-3-5-6/h1-4H;1-5,7H
InChIKeyWMXNLTPLLPYDIF-UHFFFAOYSA-N
XLogP3.48
TPSA86.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 53.48
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'}

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Related Compounds

benzenethiol;1-methyl-4-nitrobenzene
CID 159323045
CID 136734347
CID 136734347
nitrobenzene;sulfanol
CID 174553859
arsane;nitrobenzene
CID 174282180
azane;nitrobenzene
CID 23197461
benzene;iron;nitrobenzene
CID 174446919
calcium nitrobenzene
CID 67916702
azanium nitrobenzene
CID 22989049
benzenethiol;4-nitrobenzenethiol;1-phenylethanone;4-sulfanylphenol
CID 174336882
iron;methane;nitrobenzene
CID 175081715
iron(3+);nitrobenzene;trichloride
CID 70503336
magnesium;hydride;nitrobenzene
CID 173371093

Frequently Asked Questions

What is the IUPAC name of benzenethiol;1,4-dinitrobenzene?
The IUPAC name of benzenethiol;1,4-dinitrobenzene (CID 174543198) is benzenethiol;1,4-dinitrobenzene.
What is the SMILES notation for benzenethiol;1,4-dinitrobenzene?
The canonical SMILES for benzenethiol;1,4-dinitrobenzene is O=[N+]([O-])c1ccc([N+](=O)[O-])cc1.Sc1ccccc1.
What is the InChIKey of benzenethiol;1,4-dinitrobenzene?
The InChIKey is WMXNLTPLLPYDIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N2O4.C6H6S/c9-7(10)5-1-2-6(4-3-5)8(11)12;7-6-4-2-1-3-5-6/h1-4H;1-5,7H.
What are the key properties of benzenethiol;1,4-dinitrobenzene?
benzenethiol;1,4-dinitrobenzene has a molecular weight of 278.29 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzenethiol;1,4-dinitrobenzene is sourced from PubChem (CID 174543198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).