Back to Search
Molecule
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
Identifiers
CAS Registry Number
4176-55-0
SMILES
O=S1OCCCO1
InChI Key
LOURZMYQPMDBSR-UHFFFAOYSA-N
InChI
InChI=1S/C3H6O3S/c4-7-5-2-1-3-6-7/h1-3H2
Names and Synonyms
- 1,3,2-Dioxathiane, 2-Oxide Systematic Name
- 1,3,2-Dioxathiane, 2-oxide Synonym
- 1,3-Propanediol, cyclic sulfite Synonym
- Trimethylene sulfite Synonym
- 1,3-Propylene sulfite Synonym
- 2-Oxo-1,3,2-dioxathiane Synonym
- NSC 78687 Synonym
- 1,3,2λ4-Dioxathian-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 122.14 g/mol | CAS Common Chemistry |
| 122.145 g/mol | RDKit | |
| 122.138 g/mol | chempirical lib | |
| Density | 1.32 g/cm³ | CAS Common Chemistry |
| 1.3225 g/cm3 @ 20 °C | 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 |
| 0.002 | RDKit | |
| Molar Refractivity | 24.663399999999992 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 122.003765052 g/mol | RDKit |
| Boiling Point | 88 °C @ 39 Torr | CAS Common Chemistry |
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
Convert
Quick conversion
MW = 122.14 g/mol; density = 1.320 g/mL. Edit any field — others recompute live.
