5-amino-2,4-dinitrobenzenethiol

C6H5N3O4S — CID 88541379

IUPAC5-amino-2,4-dinitrobenzenethiol
SMILESNc1cc(S)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C6H5N3O4S/c7-3-1-6(14)5(9(12)13)2-4(3)8(10)11/h1-2,14H,7H2
InChIKeyUYIRYKUUXHPAAB-UHFFFAOYSA-N
MW215.19 g/mol
LogP1.37
Rot. Bonds2

About 5-amino-2,4-dinitrobenzenethiol

5-amino-2,4-dinitrobenzenethiol (PubChem CID 88541379) has the molecular formula C6H5N3O4S and a molecular weight of 215.19 g/mol. Its IUPAC name is 5-amino-2,4-dinitrobenzenethiol.

Molecular Properties

Compound Name5-amino-2,4-dinitrobenzenethiol
PubChem CID88541379
Molecular FormulaC6H5N3O4S
Molecular Weight215.19 g/mol
Exact Mass215.00
IUPAC Name5-amino-2,4-dinitrobenzenethiol
SMILESNc1cc(S)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C6H5N3O4S/c7-3-1-6(14)5(9(12)13)2-4(3)8(10)11/h1-2,14H,7H2
InChIKeyUYIRYKUUXHPAAB-UHFFFAOYSA-N
XLogP1.37
TPSA112.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.19
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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

5-methyl-2,4-dinitrobenzenethiol
CID 58962383
4-amino-3-nitrobenzenethiol
CID 11423822
pentakis(4-amino-3-nitrobenzenethiol);pentahydrofluoride
CID 173288594
5-methoxy-2,4-dinitrobenzenethiol
CID 101493596
2,7-diamino-3,6-dinitrofluoren-9-one
CID 88596221
1,1,3,3-tetramethyl-6-nitro-2H-isoindol-5-amine
CID 102492923
5-bromo-2-nitroaniline;methane
CID 139511978
2,8-dinitrodibenzothiophene-3,7-diamine
CID 88898497
4-amino-5-nitrobenzene-1,2-dicarboxamide
CID 146673880
4-(4-amino-3-nitrophenyl)-2-nitroaniline
CID 3106720
4-chloro-5-fluoro-2-nitroaniline
CID 10465141
4-bromo-5-iodo-2-nitrobenzenethiol
CID 171001731

Frequently Asked Questions

What is the IUPAC name of 5-amino-2,4-dinitrobenzenethiol?
The IUPAC name of 5-amino-2,4-dinitrobenzenethiol (CID 88541379) is 5-amino-2,4-dinitrobenzenethiol.
What is the SMILES notation for 5-amino-2,4-dinitrobenzenethiol?
The canonical SMILES for 5-amino-2,4-dinitrobenzenethiol is Nc1cc(S)c([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 5-amino-2,4-dinitrobenzenethiol?
The InChIKey is UYIRYKUUXHPAAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N3O4S/c7-3-1-6(14)5(9(12)13)2-4(3)8(10)11/h1-2,14H,7H2.
What are the key properties of 5-amino-2,4-dinitrobenzenethiol?
5-amino-2,4-dinitrobenzenethiol has a molecular weight of 215.19 g/mol, XLogP of 1.37, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2,4-dinitrobenzenethiol is sourced from PubChem (CID 88541379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).