Back to Search
Molecule
3,4,5-Trimethoxyphenyl Isothiocyanate
CAS: 35967-24-9 · C10H11NO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 35967-24-9
- Molecular Formula
- C10H11NO3S
- Molecular Mass
- 225.27 g/mol
Identifiers
CAS Registry Number
35967-24-9
SMILES
COc1cc(N=C=S)cc(OC)c1OC
InChI Key
AFWKAIYTSPWWCA-UHFFFAOYSA-N
InChI
InChI=1S/C10H11NO3S/c1-12-8-4-7(11-6-15)5-9(13-2)10(8)14-3/h4-5H,1-3H3
Names and Synonyms
- 3,4,5-Trimethoxyphenyl Isothiocyanate Systematic Name
- Benzene, 5-isothiocyanato-1,2,3-trimethoxy- Synonym
- 5-Isothiocyanato-1,2,3-trimethoxybenzene Synonym
- 3,4,5-Trimethoxyphenyl isothiocyanate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 225.27 g/mol | CAS Common Chemistry |
| 225.26899999999998 g/mol | RDKit | |
| 225.269 g/mol | RDKit | |
| 225.262 g/mol | chempirical lib | |
| Canonical SMILES | S=C=NC=1C=C(OC)C(OC)=C(OC)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H11NO3S/c1-12-8-4-7(11-6-15)5-9(13-2)10(8)14-3/h4-5H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AFWKAIYTSPWWCA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3,4,5-Trimethoxyphenyl isothiocyanate | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 40.05 Ų | RDKit |
| LogP | 2.4467000000000008 | RDKit |
| 2.4467 | RDKit | |
| Molar Refractivity | 60.784000000000034 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 225.045964212 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
Convert
Quick conversion
MW = 225.27 g/mol. Edit any field — others recompute live.
