Back to Search
1,3,2-Dioxathiane, 2-Oxide
CAS: 4176-55-0 | C3H6O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4176-55-0
Molecular Formula:
C3H6O3S
Molecular Mass:
122.14 g/mol
Names and Synonyms:
1,3,2-Dioxathiane, 2-Oxide
1,3,2-Dioxathiane, 2-oxide
1,3-Propanediol, cyclic sulfite
Trimethylene sulfite
1,3-Propylene sulfite
2-Oxo-1,3,2-dioxathiane
NSC 78687
1,3,2λ4-Dioxathian-2-one
Identifiers:
SMILES:
O=S1OCCCO1
InChI:
InChI=1S/C3H6O3S/c4-7-5-2-1-3-6-7/h1-3H2
Key Properties
Boiling Point
88 °C @ Press: 39 Torr
CAS Common Chemistry
Melting Point
-14 °C
CAS Common Chemistry
Density
1.32 g/cm³
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 | 122.14 g/mol | CAS Common Chemistry |
| 122.145 g/mol | RDKit | |
| 122.003765052 g/mol | RDKit | |
| Density | 1.32 g/cm³ | CAS Common Chemistry |
| 1.3225 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 88 °C @ Press: 39 Torr | CAS Common Chemistry |
| Canonical SMILES | O=S1OCCCO1 | CAS Common Chemistry |
| InChI | InChI=1S/C3H6O3S/c4-7-5-2-1-3-6-7/h1-3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LOURZMYQPMDBSR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -14 °C | CAS Common Chemistry |
| Name | 1,3,2-Dioxathiane, 2-oxide | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 0.0020000000000000018 | RDKit |
| Molar Refractivity | 24.663399999999992 | RDKit |
