TOSMIC

C₉H₉NO₂SCAS 36635-61-7195.24 g/mol

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Properties

Molecular formula: C₉H₉NO₂S
Molar mass: 195.24 g/mol
Exact mass: 195.0354 Da
logP: 1.65Crippen estimate
Polar surface area: 38.5 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 2

Hazards

Danger

H301+H311+H331 Toxic if swallowed, in contact with skin or if inhaled31.2% of notifiers
H301+H331 Toxic if swallowed or if inhaled10.8% of notifiers
H301 Toxic if swallowed91.4% of notifiers
H311 Toxic in contact with skin84.9% of notifiers
H331 Toxic if inhaled93.5% of notifiers
H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled14% of notifiers
H361 Suspected of damaging fertility or the unborn child10.8% of notifiers

Aggregated from 93 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P233, P260, P261, P262, P264, P270, P271, P280, P284, P301+P316, P302+P352, P304+P340, P316, P318, P321, P330, P342+P316, P361+P364, P403, P403+P233, P405, P501

Identifiers

CAS number

36635-61-7

SMILES

[C-]#[N+]CS(=O)(=O)c1ccc(C)cc1

InChIKey

CFOAUYCPAUGDFF-UHFFFAOYSA-N

InChI

InChI=1S/C9H9NO2S/c1-8-3-5-9(6-4-8)13(11,12)7-10-2/h3-6H,7H2,1H3

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Names and synonyms

15 names · show all

Benzene, 1-[(isocyanomethyl)sulfonyl]-4-methyl-
1-[(Isocyanomethyl)sulfonyl]-4-methylbenzene
Tosylmethyl isocyanide
4-Tolylsulfonylmethyl isocyanide
(p-Tolylsulfonyl)methyl isocyanide
p-Toluenesulfonylmethyl isocyanide
p-Tosylmethyl isocyanide
Isocyanomethyl p-tolyl sulfone
4-Toluenesulfonylmethyl isocyanide
p-Toluenesulfonylmethylisonitrile
p-Tosylmethyl isonitrile
(4-Methylphenylsulfonyl)methyl isocyanide
NSC 631633
1-(Isocyanomethanesulfonyl)-4-methylbenzene
p-Tolylsulfonylmethyl isocyanide

Reactions

p-TOLYLSULFONYLMETHYL ISOCYANIDE (Benzene, 1-((isocyanomethyl)sulfonyl)-4-methyl-)product

Work with TOSMIC

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-[(2-Chloroethyl)sulfonyl]-4-methylbenzene22381-53-951 % similar 2-[(4-Methylphenyl)sulfonyl]ethanol22381-54-051 % similar (p-Tolylsulphonyl)acetone5366-49-449 % similar (4-Tolylsulphonyl)acetic acid3937-96-047 % similar 2-((4-Methylphenyl)sulphonyl)-1-phenylethan-1-one31378-03-744 % similar 1-Methyl-1-tosylmethyl isocyanide58379-80-944 % similar (1Z)-N'-Hydroxy(4-methylbenzene-1-sulfonyl)ethanimidamide72660-98-143 % similar Methyl p-tolyl sulfone3185-99-742 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3,5-Dimethoxyphenyl isothiocyanate104968-58-3 2,4-Dimethoxyphenyl isothiocyanate33904-03-9 4-Isothiocyanato-1,2-dimethoxybenzene33904-04-0 2,5-Dimethoxyphenyl isothiocyanate40532-06-7 2-[(4-Methylphenyl)sulfonyl]acetonitrile5697-44-9

Elsewhere

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