chempirical

3,5-Dimethylphenyl isothiocyanate

C9H9NSCAS 40046-30-8163.24 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

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
40046-30-8
SMILES
CC1=CC(=CC(=C1)N=C=S)C
InChIKey
DSMXCADWIFIJEX-UHFFFAOYSA-N
InChI
InChI=1S/C9H9NS/c1-7-3-8(2)5-9(4-7)10-6-11/h3-5H,1-2H3

Weigh it out

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

Work with 3,5-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

3-Methylphenyl isothiocyanate621-30-764 % similar p-Tolyl isothiocyanate622-59-362 % similar 2,4,6-Trimethylphenyl isothiocyanate6095-82-557 % similar 3,5-Dimethylphenyl isocyanate54132-75-156 % similar 3,5-Dimethoxyphenyl isothiocyanate104968-58-350 % similar Bitoscanate4044-65-950 % similar 3,5-Dichlorophenyl isothiocyanate6590-93-850 % similar 3,4,5-Trimethoxyphenyl isothiocyanate35967-24-947 % 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 2,5-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

Elsewhere

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