2-Isothiocyanato-1,3-dimethylbenzene

C₉H₉NSCAS 19241-16-8163.24 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₉H₉NS
Molar mass: 163.24 g/mol
Exact mass: 163.0456 Da
Boiling point: 89 °C (at 2 Torr)
logP: 3.04Crippen estimate
Polar surface area: 12.4 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Identifiers

CAS number

19241-16-8

SMILES

Cc1cccc(C)c1N=C=S

InChIKey

UULUECCNPPJFBU-UHFFFAOYSA-N

InChI

InChI=1S/C9H9NS/c1-7-4-3-5-8(2)9(7)10-6-11/h3-5H,1-2H3

Weigh it out

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

Names and synonyms

6 names

Benzene, 2-isothiocyanato-1,3-dimethyl-
Isothiocyanic acid, 2,6-xylyl ester
2,6-Dimethylphenyl isothiocyanate
2,6-Xylyl isothiocyanate
NSC 172978
2,6-Dimethylphenyl thioisocyanate

Work with 2-Isothiocyanato-1,3-dimethylbenzene

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

2-Methylphenyl isothiocyanate614-69-761 % similar 2,6-Dimethylphenyl isocyanate28556-81-257 % similar 2,6-Dichlorophenyl isothiocyanate6590-95-054 % similar 2-Isothiocyanato-1,3-bis(1-methylethyl)benzene25343-70-852 % similar 4-Chloro-2-isothiocyanato-1-methylbenzene19241-36-247 % similar 4-Chloro-1-isothiocyanato-2-methylbenzene23165-53-947 % similar 3-Methylphenyl isothiocyanate621-30-747 % similar 3-Chloro-o-tolyl isothiocyanate19241-35-144 % similar

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

Same formula

4-Isothiocyanato-1,2-dimethylbenzene19241-17-9 1-Ethyl-2-isothiocyanatobenzene19241-19-1 3-Ethylphenyl isothiocyanate19241-20-4 Phenethyl isothiocyanate2257-09-2 2,6-Dimethylbenzothiazole2941-71-1 (1-Isothiocyanatoethyl)benzene32393-32-1 1-(Isothiocyanatomethyl)-4-methylbenzene3694-46-0 4-(Methylthio)benzeneacetonitrile38746-92-8

Elsewhere

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