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Molecule
2-Methyl-4-Propyl-1,3-Oxathiane
CAS: 67715-80-4 · C8H16OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 67715-80-4
- Molecular Formula
- C8H16OS
- Molecular Mass
- 160.28 g/mol
Identifiers
CAS Registry Number
67715-80-4
SMILES
CCCC1CCOC(C)S1
InChI Key
GKGOLPMYJJXRGD-UHFFFAOYSA-N
InChI
InChI=1S/C8H16OS/c1-3-4-8-5-6-9-7(2)10-8/h7-8H,3-6H2,1-2H3
Names and Synonyms
- 2-Methyl-4-Propyl-1,3-Oxathiane Synonym
- 1,3-Oxathiane, 2-methyl-4-propyl- Synonym
- 2-Methyl-4-propyl-1,3-oxathiane Synonym
- Tropathiane Synonym
- Oxanthia Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 160.28 g/mol | CAS Common Chemistry |
| 160.28199999999998 g/mol | RDKit | |
| 160.282 g/mol | RDKit | |
| 160.275 g/mol | chempirical lib | |
| Canonical SMILES | O1CCC(SC1C)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H16OS/c1-3-4-8-5-6-9-7(2)10-8/h7-8H,3-6H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GKGOLPMYJJXRGD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Methyl-4-propyl-1,3-oxathiane | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 2.654600000000001 | RDKit |
| 2.6546 | RDKit | |
| Molar Refractivity | 46.318000000000026 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 160.092186132 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
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MW = 160.28 g/mol. Edit any field — others recompute live.
