1-Methyl-1-tosylmethyl isocyanide

C₁₀H₁₁NO₂SCAS 58379-80-9209.26 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₀H₁₁NO₂S
Molar mass: 209.26 g/mol
Exact mass: 209.0510 Da
logP: 2.03Crippen estimate
Polar surface area: 38.5 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 2

Hazards

Danger

H301 Toxic if swallowed66.7% of notifiers
H311 Toxic in contact with skin100% of notifiers
H312 Harmful in contact with skin33.3% of notifiers
H331 Toxic if inhaled100% of notifiers

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P262, P264, P270, P271, P280, P301+P316, P302+P352, P304+P340, P316, P317, P321, P330, P361+P364, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

58379-80-9

SMILES

CC1=CC=C(C=C1)S(=O)(=O)C(C)[N+]#[C-]

InChIKey

NGOUPILQFWOEET-UHFFFAOYSA-N

InChI

InChI=1S/C10H11NO2S/c1-8-4-6-10(7-5-8)14(12,13)9(2)11-3/h4-7,9H,1-2H3

Weigh it out

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

Names and synonyms

1 names

1-(1-Isocyanoethanesulfonyl)-4-methylbenzene

Work with 1-Methyl-1-tosylmethyl isocyanide

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-Phenyl-1-tosyl)methyl isocyanide36635-66-259 % similar Diiodomethyl p-tolyl sulfone20018-09-151 % similar TOSMIC36635-61-744 % similar Methyl p-tolyl sulfone3185-99-740 % similar p-Tolyl methyl sulfone59203-01-940 % similar p-Toluenesulfonic acid104-15-439 % similar p-Toluenesulfonic anhydride4124-41-839 % similar 4-Methylbenzenesulfonyl fluoride455-16-339 % similar

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

Same formula

3,4-Dimethoxybenzyl isothiocyanate14596-50-0 2-Phenylthiazolidine-4-carboxylic acid42607-21-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook