1-(Methylthio)-3-nitrobenzene

C7H7NO2SCAS 2524-76-7169.20 g/mol

Open in Covalent MOL file
SN+OO−
NitroSulfide

Properties

Molecular formula
C7H7NO2S
Molar mass
169.20 g/mol
Exact mass
169.0197 Da
Melting point
14.5 °C
Boiling point
133–134 °C (at 4 Torr)
logP
2.32Crippen estimate
Polar surface area
43.1 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from 40 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P270, P272, P280, P301+P317, P302+P352, P321, P330, P333+P317, P362+P364, P501

Identifiers

CAS number
2524-76-7
SMILES
CSc1cccc([N+](=O)[O-])c1
InChIKey
GBGVXOUUXAIELM-UHFFFAOYSA-N
InChI
InChI=1S/C7H7NO2S/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3

Weigh it out

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Names and synonyms

9 names
  • Benzene, 1-(methylthio)-3-nitro-
  • Sulfide, methyl m-nitrophenyl
  • Methyl m-nitrophenyl sulfide
  • m-Nitrothioanisole
  • m-Nitrophenyl methyl sulfide
  • Methyl 3-nitrophenyl sulfide
  • NSC 53644
  • 1-(Methylsulfanyl)-3-nitrobenzene
  • 3-Nitrothioanisole

Work with 1-(Methylthio)-3-nitrobenzene

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

Bis(3-nitrophenyl) disulfide537-91-771 % similar Ethyl(3-nitrophenyl)sulfane34126-43-764 % similar 1,3-Dinitrobenzene99-65-062 % similar 3-Nitrotoluene99-08-156 % similar 3-Nitrochlorobenzene121-73-353 % similar 1-Fluoro-3-nitrobenzene402-67-553 % similar N,N-Dimethyl-3-nitroaniline619-31-853 % similar 3-Nitrobiphenyl2113-58-851 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

(4-Pyridylthio)acetic acid10351-19-6 4-Amino-3-mercaptobenzoic acid14543-45-4 4-Nitrothioanisole701-57-5 2-(Methylthio)nicotinic acid74470-23-8

Elsewhere

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