4-nitrobenzenethiol

C6H5NO2S — CID 15809

IUPAC4-nitrobenzenethiol
SMILESO=[N+]([O-])c1ccc(S)cc1
InChIInChI=1S/C6H5NO2S/c8-7(9)5-1-3-6(10)4-2-5/h1-4,10H
InChIKeyAXBVSRMHOPMXBA-UHFFFAOYSA-N
MW155.18 g/mol
LogP1.88
Rot. Bonds1

About 4-nitrobenzenethiol

4-nitrobenzenethiol (PubChem CID 15809) has the molecular formula C6H5NO2S and a molecular weight of 155.18 g/mol. Its IUPAC name is 4-nitrobenzenethiol.

Molecular Properties

Compound Name4-nitrobenzenethiol
PubChem CID15809
Molecular FormulaC6H5NO2S
Molecular Weight155.18 g/mol
Exact Mass155.00
IUPAC Name4-nitrobenzenethiol
SMILESO=[N+]([O-])c1ccc(S)cc1
InChIInChI=1S/C6H5NO2S/c8-7(9)5-1-3-6(10)4-2-5/h1-4,10H
InChIKeyAXBVSRMHOPMXBA-UHFFFAOYSA-N
XLogP1.88
TPSA43.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.18
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-nitrobenzenethiol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-nitrobenzenethiol?
The IUPAC name of 4-nitrobenzenethiol (CID 15809) is 4-nitrobenzenethiol.
What is the SMILES notation for 4-nitrobenzenethiol?
The canonical SMILES for 4-nitrobenzenethiol is O=[N+]([O-])c1ccc(S)cc1.
What is the InChIKey of 4-nitrobenzenethiol?
The InChIKey is AXBVSRMHOPMXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO2S/c8-7(9)5-1-3-6(10)4-2-5/h1-4,10H.
What are the key properties of 4-nitrobenzenethiol?
4-nitrobenzenethiol has a molecular weight of 155.18 g/mol, XLogP of 1.88, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitrobenzenethiol is sourced from PubChem (CID 15809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).