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Molecule
2-Methyl-1,3-Dithiane
CAS: 6007-26-7 · C5H10S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 6007-26-7
- Molecular Formula
- C5H10S2
- Molecular Mass
- 134.27 g/mol
Identifiers
CAS Registry Number
6007-26-7
SMILES
CC1SCCCS1
InChI Key
KXROTPXCYDXGSC-UHFFFAOYSA-N
InChI
InChI=1S/C5H10S2/c1-5-6-3-2-4-7-5/h5H,2-4H2,1H3
Names and Synonyms
- 2-Methyl-1,3-Dithiane Synonym
- 1,3-Dithiane, 2-methyl- Synonym
- m-Dithiane, 2-methyl- Synonym
- Acetaldehyde, cyclic trimethylene mercaptal Synonym
- 2-Methyl-1,3-dithiane Synonym
- 2-Methyl-m-dithiane Synonym
- 2-Methyl-1,3-dithian Synonym
- NSC 249337 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 134.27 g/mol | CAS Common Chemistry |
| 134.269 g/mol | RDKit | |
| 134.255 g/mol | chempirical lib | |
| Canonical SMILES | S1CCCSC1C | CAS Common Chemistry |
| InChI | InChI=1S/C5H10S2/c1-5-6-3-2-4-7-5/h5H,2-4H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KXROTPXCYDXGSC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Methyl-1,3-dithiane | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.2024999999999997 | RDKit |
| 2.2025 | RDKit | |
| Molar Refractivity | 38.99500000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 134.02239232 g/mol | RDKit |
| Boiling Point | 66 °C @ 5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 134.27 g/mol. Edit any field — others recompute live.
