4-Nitrothioanisole

C₇H₇NO₂SCAS 701-57-5169.20 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₇H₇NO₂S
Molar mass: 169.20 g/mol
Exact mass: 169.0197 Da
logP: 2.32Crippen estimate
Polar surface area: 43.1 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H332 Harmful if inhaled100% of notifiers

Aggregated from 5 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, P501

Identifiers

CAS number

701-57-5

SMILES

CSC1=CC=C(C=C1)[N+](=O)[O-]

InChIKey

NEZGPRYOJVPJKL-UHFFFAOYSA-N

InChI

InChI=1S/C7H7NO2S/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

1 names

4-Nitrophenyl methyl sulfide

Work with 4-Nitrothioanisole

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(4-nitrophenyl) disulfide100-32-367 % similar p-Nitrophenyl sulfide1223-31-067 % similar 1,4-Dinitrobenzene100-25-463 % similar 4-Nitrophenyl phenyl sulfide952-97-658 % similar 4,4'-Dinitro-1,1'-biphenyl1528-74-156 % similar 4-Nitrotoluene99-99-055 % similar 4-[(4-Nitrophenyl)thio]benzenamine101-59-755 % similar 4-Chloro-4'-nitrodiphenyl sulfide21969-11-955 % 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 1-(Methylthio)-3-nitrobenzene2524-76-7 2-(Methylthio)nicotinic acid74470-23-8

Elsewhere

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