2-(anilinodiazenyl)benzenethiol

C12H11N3S — CID 137182856

IUPAC2-(anilinodiazenyl)benzenethiol
SMILESSc1ccccc1/N=N/Nc1ccccc1
InChIInChI=1S/C12H11N3S/c16-12-9-5-4-8-11(12)14-15-13-10-6-2-1-3-7-10/h1-9,16H,(H,13,14)
InChIKeySQZVWWJIVKQIQP-UHFFFAOYSA-N
MW229.31 g/mol
LogP4.09
Rot. Bonds3

About 2-(anilinodiazenyl)benzenethiol

2-(anilinodiazenyl)benzenethiol (PubChem CID 137182856) has the molecular formula C12H11N3S and a molecular weight of 229.31 g/mol. Its IUPAC name is 2-(anilinodiazenyl)benzenethiol.

Molecular Properties

Compound Name2-(anilinodiazenyl)benzenethiol
PubChem CID137182856
Molecular FormulaC12H11N3S
Molecular Weight229.31 g/mol
Exact Mass229.07
IUPAC Name2-(anilinodiazenyl)benzenethiol
SMILESSc1ccccc1/N=N/Nc1ccccc1
InChIInChI=1S/C12H11N3S/c16-12-9-5-4-8-11(12)14-15-13-10-6-2-1-3-7-10/h1-9,16H,(H,13,14)
InChIKeySQZVWWJIVKQIQP-UHFFFAOYSA-N
XLogP4.09
TPSA36.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.31
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(anilinodiazenyl)benzenethiol?
The IUPAC name of 2-(anilinodiazenyl)benzenethiol (CID 137182856) is 2-(anilinodiazenyl)benzenethiol.
What is the SMILES notation for 2-(anilinodiazenyl)benzenethiol?
The canonical SMILES for 2-(anilinodiazenyl)benzenethiol is Sc1ccccc1/N=N/Nc1ccccc1.
What is the InChIKey of 2-(anilinodiazenyl)benzenethiol?
The InChIKey is SQZVWWJIVKQIQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3S/c16-12-9-5-4-8-11(12)14-15-13-10-6-2-1-3-7-10/h1-9,16H,(H,13,14).
What are the key properties of 2-(anilinodiazenyl)benzenethiol?
2-(anilinodiazenyl)benzenethiol has a molecular weight of 229.31 g/mol, XLogP of 4.09, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(anilinodiazenyl)benzenethiol is sourced from PubChem (CID 137182856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).