4-nitro-2-pyridin-2-ylbenzenethiol

C11H8N2O2S — CID 135604753

IUPAC4-nitro-2-pyridin-2-ylbenzenethiol
SMILESO=[N+]([O-])c1ccc(S)c(-c2ccccn2)c1
InChIInChI=1S/C11H8N2O2S/c14-13(15)8-4-5-11(16)9(7-8)10-3-1-2-6-12-10/h1-7,16H
InChIKeyDCLLOORCLKLGLQ-UHFFFAOYSA-N
MW232.26 g/mol
LogP2.95
Rot. Bonds2

About 4-nitro-2-pyridin-2-ylbenzenethiol

4-nitro-2-pyridin-2-ylbenzenethiol (PubChem CID 135604753) has the molecular formula C11H8N2O2S and a molecular weight of 232.26 g/mol. Its IUPAC name is 4-nitro-2-pyridin-2-ylbenzenethiol.

Molecular Properties

Compound Name4-nitro-2-pyridin-2-ylbenzenethiol
PubChem CID135604753
Molecular FormulaC11H8N2O2S
Molecular Weight232.26 g/mol
Exact Mass232.03
IUPAC Name4-nitro-2-pyridin-2-ylbenzenethiol
SMILESO=[N+]([O-])c1ccc(S)c(-c2ccccn2)c1
InChIInChI=1S/C11H8N2O2S/c14-13(15)8-4-5-11(16)9(7-8)10-3-1-2-6-12-10/h1-7,16H
InChIKeyDCLLOORCLKLGLQ-UHFFFAOYSA-N
XLogP2.95
TPSA56.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-methyl-4-nitro-2-pyridin-2-ylaniline
CID 58174468
(2R)-5-nitro-2-pyridin-2-ylindene-1,3-dione
CID 98115653
copper;2-pyridin-2-ylpyridine;dinitrate;trihydrate
CID 173290754
5-nitro-2-pyridin-2-yl-N-[4-(trifluoromethyl)phenyl]aniline
CID 168986296
benzene;methyl-(4-nitro-2-pyridin-2-ylphenyl)azanide;palladium(2+);pyridine
CID 58174467
N-(4-nitrophenyl)-3-pyridin-2-ylnaphthalen-2-amine
CID 72736085
4-(3-nitrophenyl)-2,6-dipyridin-2-ylpyridine
CID 12990785
nickel(2+);2-pyridin-2-ylpyridine;nitrate
CID 22572268
2-(3-nitro-2-pyridinyl)-3-pyridin-2-ylpyridine
CID 162355373
6-nitro-2-pyridin-2-yl-2,3-dihydro-1H-quinazolin-4-one
CID 2796989
2-(2-fluoro-5-nitrophenyl)pyrimidine
CID 22473571
3-nitro-4-pyridin-2-ylpyridin-2-amine
CID 118914696

Frequently Asked Questions

What is the IUPAC name of 4-nitro-2-pyridin-2-ylbenzenethiol?
The IUPAC name of 4-nitro-2-pyridin-2-ylbenzenethiol (CID 135604753) is 4-nitro-2-pyridin-2-ylbenzenethiol.
What is the SMILES notation for 4-nitro-2-pyridin-2-ylbenzenethiol?
The canonical SMILES for 4-nitro-2-pyridin-2-ylbenzenethiol is O=[N+]([O-])c1ccc(S)c(-c2ccccn2)c1.
What is the InChIKey of 4-nitro-2-pyridin-2-ylbenzenethiol?
The InChIKey is DCLLOORCLKLGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O2S/c14-13(15)8-4-5-11(16)9(7-8)10-3-1-2-6-12-10/h1-7,16H.
What are the key properties of 4-nitro-2-pyridin-2-ylbenzenethiol?
4-nitro-2-pyridin-2-ylbenzenethiol has a molecular weight of 232.26 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2-pyridin-2-ylbenzenethiol is sourced from PubChem (CID 135604753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).