chempirical

4-Nitrobenzenethiol

C6H5NO2SCAS 1849-36-1155.17 g/mol

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NitroThiol

Properties

Molecular formula
C6H5NO2S
Molar mass
155.17 g/mol
Exact mass
155.0041 Da
Melting point
115–146 °C
logP
1.88Crippen estimate
Polar surface area
43.1 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
1

Identifiers

CAS number
1849-36-1
SMILES
O=[N+]([O-])c1ccc(S)cc1
InChIKey
AXBVSRMHOPMXBA-UHFFFAOYSA-N
InChI
InChI=1S/C6H5NO2S/c8-7(9)5-1-3-6(10)4-2-5/h1-4,10H

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Names and synonyms

8 names
  • Benzenethiol, 4-nitro-
  • Benzenethiol, p-nitro-
  • 4-Nitrothiophenol
  • p-Nitrobenzenethiol
  • p-Nitrothiophenol
  • p-Nitrophenyl mercaptan
  • 4-Nitrophenyl mercaptan
  • NSC 128182

Work with 4-Nitrobenzenethiol

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1,4-Dinitrobenzene100-25-471 % similar 4,4′-Dinitro-1,1′-biphenyl1528-74-163 % similar 4-Nitropyridine1122-61-858 % similar Nitrobenzene98-95-356 % similar 4-Nitrochlorobenzene100-00-556 % similar 4-Nitroaniline100-01-656 % similar 4-Nitrophenol100-02-756 % similar Bis(4-nitrophenyl) disulfide100-32-356 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

2-Mercaptonicotinic acid38521-46-9 2-(2-Nitroethenyl)thiophene874-84-0

Elsewhere

PubChem CAS Common Chemistry NIST WebBook