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Tetramethylene Sulfoxide
CAS: 1600-44-8 | C4H8OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1600-44-8
Molecular Formula:
C4H8OS
Molecular Weight:
104.174 g/mol
Names and Synonyms:
Tetramethylene Sulfoxide
Thiophene, tetrahydro-, 1-oxide
Tetrahydrothiophene 1-oxide
Tetramethylene sulfoxide
Thiophane oxide
Tetrahydrothiophene oxide
Thiophane monoxide
Thiophane 1-oxide
Tetrahydrothiophene sulfoxide
Tetrahydrothiophene S-oxide
Thiolane 1-oxide
Thiolane sulfoxide
NSC 65433
TMSO
1-Oxo-tetrahydrothiophene
Tetrahydrothiophene-1-monoxide
1λ4-Thiolan-1-one
tetrahydrothiophene 1-oxide
Identifiers:
SMILES:
O=S1CCCC1
InChI:
InChI=1S/C4H8OS/c5-6-3-1-2-4-6/h1-4H2
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 104.17 g/mol | Legacy Database |
| cas-boiling-point | 105-107 °C @ Press: 12 Torr None | Legacy Database |
| cas-canonical-smile | O=S1CCCC1 None | Legacy Database |
| cas-inchi | InChI=1S/C4H8OS/c5-6-3-1-2-4-6/h1-4H2 None | Legacy Database |
| cas-inchi-key | InChIKey=ISXOBTBCNRIIQO-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Tetramethylene sulfoxide None | Legacy Database |
| LogP | 0.5289 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 104.174 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 104.029585876 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 17.07 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 27.11039999999999 | RDKit |
