chempirical

2,5-Dimethylphenyl isothiocyanate

C9H9NSCAS 19241-15-7163.24 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
19241-15-7
SMILES
CC1=CC(=C(C=C1)C)N=C=S
InChIKey
RCBXZRJVMSWGAO-UHFFFAOYSA-N
InChI
InChI=1S/C9H9NS/c1-7-3-4-8(2)9(5-7)10-6-11/h3-5H,1-2H3

Weigh it out

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

Work with 2,5-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

4-Fluoro-2-isothiocyanato-1-methylbenzene175205-39-764 % similar 4-Chloro-2-isothiocyanato-1-methylbenzene19241-36-264 % similar 2,5-Dimethylphenyl isocyanate40397-98-663 % similar 2-Methylphenyl isothiocyanate614-69-758 % similar P-Tolyl isothiocyanate622-59-352 % similar 4-Methyl-2-nitrophenyl isothiocyanate17614-74-350 % similar 4-Bromo-1-isothiocyanato-2-methylbenzene19241-38-450 % similar 4-Chloro-1-isothiocyanato-2-methylbenzene23165-53-950 % similar

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

Same formula

2,3-Dimethylphenyl isothiocyanate1539-20-4 4-Ethylphenyl isothiocyanate18856-63-8 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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