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Molecule
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
Identifiers
CAS Registry Number
50512-35-1
SMILES
CC(C)OC(=O)C(C(=O)OC(C)C)=C1SCCS1
InChI Key
UFHLMYOGRXOCSL-UHFFFAOYSA-N
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
Names and Synonyms
- Isoprothiolane Synonym
- Propanedioic acid, 2-(1,3-dithiolan-2-ylidene)-, 1,3-bis(1-methylethyl) ester Synonym
- Propanedioic acid, 1,3-dithiolan-2-ylidene-, bis(1-methylethyl) ester Synonym
- NNF 109 Synonym
- Diisopropyl 1,3-dithiolan-2-ylidenemalonate Synonym
- IPT Synonym
- IPT (pesticide) Synonym
- Isoprothiolane Synonym
- Fuji-one Synonym
- NKK 100 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 290.41 g/mol | CAS Common Chemistry |
| 290.406 g/mol | RDKit | |
| 290.392 g/mol | chempirical lib | |
| 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 |
| 52.6 Ų | RDKit | |
| LogP | 2.581200000000001 | RDKit |
| 2.5812 | RDKit | |
| Molar Refractivity | 74.39800000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 290.064651056 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 290.41 g/mol. Edit any field — others recompute live.
