3-(Methylthio)phenyl isocyanate

C₈H₇NOSCAS 28479-19-8165.21 g/mol

Open in Covalent MOL file

Isocyanate Sulfide

Properties

Molecular formula: C₈H₇NOS
Molar mass: 165.21 g/mol
Exact mass: 165.0248 Da
Boiling point: 120–121.5 °C (at 10 Torr)
logP: 2.38Crippen estimate
Polar surface area: 29.4 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 2

Hazards

Danger

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin87.2% of notifiers
H315 Causes skin irritation95.7% of notifiers
H319 Causes serious eye irritation95.7% of notifiers
H332 Harmful if inhaled95.7% of notifiers
H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled17% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 47 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P233, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, P501

Identifiers

CAS number

28479-19-8

SMILES

CSc1cccc(N=C=O)c1

InChIKey

BKJABLMNBSVKCV-UHFFFAOYSA-N

InChI

InChI=1S/C8H7NOS/c1-11-8-4-2-3-7(5-8)9-6-10/h2-5H,1H3

Weigh it out

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

Names and synonyms

7 names

Benzene, 1-isocyanato-3-(methylthio)-
Isocyanic acid, m-(methylthio)phenyl ester
1-Isocyanato-3-(methylthio)benzene
m-(Methylthio)phenyl isocyanate
3-(Methylmercapto)phenyl isocyanate
1-Isocyanato-3-(methylsulfanyl)benzene
3-(Methylsulfanyl)phenylisocyanate

Work with 3-(Methylthio)phenyl isocyanate

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

3-(Methylthio)phenyl isothiocyanate51333-80-367 % similar 1,3-Diisocyanatobenzene123-61-561 % similar 3-Methylphenyl isocyanate621-29-455 % similar N-[3-(Methylthio)phenyl]acetamide2524-78-953 % similar 3-Chlorophenyl isocyanate2909-38-852 % similar 3-Fluorophenyl isocyanate404-71-752 % similar Phenyl isocyanate103-71-950 % similar 3-Methoxyphenyl isocyanate18908-07-150 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-(Methylthio)phenyl isocyanate1632-84-4 4-Methoxyphenyl isothiocyanate2284-20-0 2-Mercapto-5-methylbenzoxazole22876-22-8 2-Methyl-1,2-benzothiazol-3(2H)-one2527-66-4 6-Methoxybenzothiazole2942-13-4 1-Isothiocyanato-3-methoxybenzene3125-64-2 2-Methoxyphenyl isothiocyanate3288-04-8 (1,3-Benzothiazol-2-yl)methanol37859-42-0

Elsewhere

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