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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
Names and Synonyms:
2-Methyl-1,3-Dithiane
1,3-Dithiane, 2-methyl-
m-Dithiane, 2-methyl-
Acetaldehyde, cyclic trimethylene mercaptal
2-Methyl-1,3-dithiane
2-Methyl-m-dithiane
2-Methyl-1,3-dithian
NSC 249337
Identifiers:
SMILES:
CC1SCCCS1
InChI:
InChI=1S/C5H10S2/c1-5-6-3-2-4-7-5/h5H,2-4H2,1H3
Key Properties
Boiling Point
66 °C @ Press: 5 Torr
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 | 134.27 g/mol | CAS Common Chemistry |
| 134.269 g/mol | RDKit | |
| 134.02239232 g/mol | RDKit | |
| Boiling Point | 66 °C @ Press: 5 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 38.99500000000001 | RDKit |
