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Molecule
Malotilate
CAS: 59937-28-9 · C12H16O4S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 59937-28-9
- Molecular Formula
- C12H16O4S2
- Molecular Mass
- 288.39 g/mol
Identifiers
CAS Registry Number
59937-28-9
SMILES
CC(C)OC(=O)C(C(=O)OC(C)C)=C1SC=CS1
InChI Key
YPIQVCUJEKAZCP-UHFFFAOYSA-N
InChI
InChI=1S/C12H16O4S2/c1-7(2)15-10(13)9(11(14)16-8(3)4)12-17-5-6-18-12/h5-8H,1-4H3
Names and Synonyms
- Malotilate Synonym
- Propanedioic acid, 2-(1,3-dithiol-2-ylidene)-, 1,3-bis(1-methylethyl) ester Synonym
- Propanedioic acid, 1,3-dithiol-2-ylidene-, bis(1-methylethyl) ester Synonym
- 1,3-Dithiole, propanedioic acid deriv. Synonym
- Diisopropyl 1,3-dithiol-2-ylidenemalonate Synonym
- NKK 105 Synonym
- Malotilate Synonym
- Hepation Synonym
- Kantec Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 288.39 g/mol | CAS Common Chemistry |
| 288.376 g/mol | chempirical lib | |
| Density | 1.32 g/cm³ | CAS Common Chemistry |
| 1.320 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=C(OC(C)C)C(C(=O)OC(C)C)=C1SC=CS1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H16O4S2/c1-7(2)15-10(13)9(11(14)16-8(3)4)12-17-5-6-18-12/h5-8H,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YPIQVCUJEKAZCP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 60.5 °C | CAS Common Chemistry |
| Name | Malotilate | 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 | 3.0524000000000013 | RDKit |
| 3.0524 | RDKit | |
| Molar Refractivity | 73.80400000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 288.049000992 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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 = 288.39 g/mol; density = 1.320 g/mL. Edit any field — others recompute live.
