Back to Search
Thiacloprid
CAS: 111988-49-9 | C10H9ClN4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
111988-49-9
Molecular Formula:
C10H9ClN4S
Molecular Mass:
252.73 g/mol
Names and Synonyms:
Thiacloprid
Cyanamide, N-[3-[(6-chloro-3-pyridinyl)methyl]-2-thiazolidinylidene]-, [N(Z)]-
Cyanamide, [3-[(6-chloro-3-pyridinyl)methyl]-2-thiazolidinylidene]-, [N(Z)]-
[N(Z)]-N-[3-[(6-Chloro-3-pyridinyl)methyl]-2-thiazolidinylidene]cyanamide
Thiacloprid
Calypso
Calypso 70WG
Calypso (pesticide)
Biscaya
Calypso Ultra
Bariard
Calypso 4F
Calypso 480SC
Sonido
Identifiers:
SMILES:
N#C/N=C1SCCN1Cc1ccc(Cl)nc1
InChI:
InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2/b14-10-
Key Properties
Melting Point
128-129 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 252.73 g/mol | CAS Common Chemistry |
| 252.73000000000002 g/mol | RDKit | |
| 252.02364496799999 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Thiacloprid | CAS Common Chemistry |
| Canonical SMILES | N#CN=C1SCCN1CC2=CN=C(Cl)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2/b14-10- | CAS Common Chemistry |
| InChI Key | InChIKey=HOKKPVIRMVDYPB-UVTDQMKNSA-N | CAS Common Chemistry |
| Melting Point | 128-129 °C | CAS Common Chemistry |
| Name | Thiacloprid | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.28 Ų | RDKit |
| LogP | 2.1208799999999997 | RDKit |
| Molar Refractivity | 65.16300000000001 | RDKit |
