chempirical

2,3-Dimethylphenyl isothiocyanate

C9H9NSCAS 1539-20-4163.24 g/mol

Open in Covalent MOL file
NS
Isothiocyanate

Properties

Molecular formula
C9H9NS
Molar mass
163.24 g/mol
Exact mass
163.0456 Da
logP
3.04Crippen estimate
Polar surface area
12.4 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Identifiers

CAS number
1539-20-4
SMILES
CC1=C(C(=CC=C1)N=C=S)C
InChIKey
VASTZUGVKHOFPE-UHFFFAOYSA-N
InChI
InChI=1S/C9H9NS/c1-7-4-3-5-9(8(7)2)10-6-11/h3-5H,1-2H3

Weigh it out

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

Names and synonyms

1 names
  • 2,3-Dimethylphenylisothiocyanate

Work with 2,3-Dimethylphenyl isothiocyanate

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 isothiocyanate614-69-769 % similar 3-Chloro-o-tolyl isothiocyanate19241-35-166 % similar 2,3-Dimethylphenyl isocyanate1591-99-763 % similar 4-Chloro-2-isothiocyanato-1-methylbenzene19241-36-250 % similar 4-Chloro-1-isothiocyanato-2-methylbenzene23165-53-950 % similar 4-Fluoro-2-isothiocyanato-1-methylbenzene175205-39-746 % similar 4-Bromo-1-isothiocyanato-2-methylbenzene19241-38-446 % similar 1-Bromo-2-isothiocyanatobenzene13037-60-045 % similar

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

Same formula

4-Ethylphenyl isothiocyanate18856-63-8 2,5-Dimethylphenyl isothiocyanate19241-15-7 2-Isothiocyanato-1,3-dimethylbenzene19241-16-8 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

Elsewhere

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