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Isoprothiolane
CAS: 50512-35-1 | C12H18O4S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
50512-35-1
Molecular Formula:
C12H18O4S2
Molecular Mass:
290.41 g/mol
Names and Synonyms:
Isoprothiolane
Propanedioic acid, 2-(1,3-dithiolan-2-ylidene)-, 1,3-bis(1-methylethyl) ester
Propanedioic acid, 1,3-dithiolan-2-ylidene-, bis(1-methylethyl) ester
NNF 109
Diisopropyl 1,3-dithiolan-2-ylidenemalonate
IPT
IPT (pesticide)
Isoprothiolane
Fuji-one
NKK 100
Identifiers:
SMILES:
CC(C)OC(=O)C(C(=O)OC(C)C)=C1SCCS1
InChI:
InChI=1S/C12H18O4S2/c1-7(2)15-10(13)9(11(14)16-8(3)4)12-17-5-6-18-12/h7-8H,5-6H2,1-4H3
Key Properties
Boiling Point
168 °C
CAS Common Chemistry
Melting Point
54 °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 | 290.41 g/mol | CAS Common Chemistry |
| 290.406 g/mol | RDKit | |
| 290.064651056 g/mol | RDKit | |
| Boiling Point | 168 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC(C)C)C(C(=O)OC(C)C)=C1SCCS1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H18O4S2/c1-7(2)15-10(13)9(11(14)16-8(3)4)12-17-5-6-18-12/h7-8H,5-6H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UFHLMYOGRXOCSL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 54 °C | CAS Common Chemistry |
| Name | Isoprothiolane | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| LogP | 2.581200000000001 | RDKit |
| Molar Refractivity | 74.39800000000004 | RDKit |
