Back to Search
Molecule
1,4-Oxathiane
CAS: 15980-15-1 · C4H8OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 15980-15-1
- Molecular Formula
- C4H8OS
- Molecular Mass
- 104.17 g/mol
Identifiers
CAS Registry Number
15980-15-1
SMILES
C1CSCCO1
InChI Key
JBYHSSAVUBIJMK-UHFFFAOYSA-N
InChI
InChI=1S/C4H8OS/c1-3-6-4-2-5-1/h1-4H2
Names and Synonyms
- 1,4-Oxathiane Synonym
- 1,4-Oxathiane Synonym
- 1,4-Oxathiin, 2,3,5,6-tetrahydro- Synonym
- 1,4-Thioxane Synonym
- p-Thioxane Synonym
- 1-Oxa-4-thiacyclohexane Synonym
- 1-Thia-4-oxacyclohexane Synonym
- NSC 49179 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 104.17 g/mol | CAS Common Chemistry |
| 104.17399999999999 g/mol | RDKit | |
| 104.174 g/mol | RDKit | |
| 104.167 g/mol | chempirical lib | |
| Density | 1.12 g/cm³ | CAS Common Chemistry |
| 1.11775 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1,4-Oxathiane | CAS Common Chemistry |
| Boiling Point | 147 °C | CAS Common Chemistry |
| Canonical SMILES | O1CCSCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H8OS/c1-3-6-4-2-5-1/h1-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=JBYHSSAVUBIJMK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 30 °C | CAS Common Chemistry |
| Name | 1,4-Oxathiane | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 0.7498 | RDKit |
| Molar Refractivity | 28.14399999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 104.029585876 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
Convert
Quick conversion
MW = 104.17 g/mol; density = 1.120 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H8OS.
