2-nitrobenzenethiol

C6H5NO2S — CID 21002

IUPAC2-nitrobenzenethiol
SMILESO=[N+]([O-])c1ccccc1S
InChIInChI=1S/C6H5NO2S/c8-7(9)5-3-1-2-4-6(5)10/h1-4,10H
InChIKeyJKIFPWHZEZQCQA-UHFFFAOYSA-N
MW155.18 g/mol
LogP1.88
Rot. Bonds1

About 2-nitrobenzenethiol

2-nitrobenzenethiol (PubChem CID 21002) has the molecular formula C6H5NO2S and a molecular weight of 155.18 g/mol. Its IUPAC name is 2-nitrobenzenethiol.

Molecular Properties

Compound Name2-nitrobenzenethiol
PubChem CID21002
Molecular FormulaC6H5NO2S
Molecular Weight155.18 g/mol
Exact Mass155.00
IUPAC Name2-nitrobenzenethiol
SMILESO=[N+]([O-])c1ccccc1S
InChIInChI=1S/C6H5NO2S/c8-7(9)5-3-1-2-4-6(5)10/h1-4,10H
InChIKeyJKIFPWHZEZQCQA-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'}

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Related Compounds

Nitrobenzene
CID 7416
4-Nitrobenzenesulfonyl chloride
CID 7404
2-Nitrobenzenesulfenyl chloride
CID 24319
2-Nitrobenzenesulfonyl chloride
CID 15540
Nitrobenzene-d5
CID 123210
Benzene, 1,1'-thiobis[2-nitro-
CID 363892
4-Nitrophenyl methyl sulfide
CID 96109
4-Nitrobenzenethiol
CID 15809
2-Nitrobenzenesulfonamide
CID 138510
2-Nitrophenyl phenyl sulfide
CID 348620
2,4-Dinitrobenzenesulfenyl chloride
CID 68251
Disulfide, bis(2-nitrophenyl)
CID 70861

Frequently Asked Questions

What is the IUPAC name of 2-nitrobenzenethiol?
The IUPAC name of 2-nitrobenzenethiol (CID 21002) is 2-nitrobenzenethiol.
What is the SMILES notation for 2-nitrobenzenethiol?
The canonical SMILES for 2-nitrobenzenethiol is O=[N+]([O-])c1ccccc1S.
What is the InChIKey of 2-nitrobenzenethiol?
The InChIKey is JKIFPWHZEZQCQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO2S/c8-7(9)5-3-1-2-4-6(5)10/h1-4,10H.
What are the key properties of 2-nitrobenzenethiol?
2-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 2-nitrobenzenethiol is sourced from PubChem (CID 21002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).