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Thiomorpholine
CAS: 123-90-0 | C4H9NS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
123-90-0
Molecular Formula:
C4H9NS
Molecular Weight:
103.19 g/mol
Names and Synonyms:
Thiomorpholine
Thiamorpholin
1,4-Thiazine, tetrahydro-
1,4-Thiazane
1-Thia-4-azacyclohexane
Thiamorpholine
1,4-Thiazan
Tetrahydro-1,4-thiazine
Parathiazan
Thiomorpholine
Identifiers:
SMILES:
C1CSCCN1
InChI:
InChI=1S/C4H9NS/c1-3-6-4-2-5-1/h5H,1-4H2
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 | 103.19 g/mol | Legacy Database |
| density | 1.09 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Thiomorpholine None | Legacy Database |
| cas-boiling-point | 175 °C None | Legacy Database |
| cas-canonical-smile | S1CCNCC1 None | Legacy Database |
| cas-density | 1.0882 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C4H9NS/c1-3-6-4-2-5-1/h5H,1-4H2 None | Legacy Database |
| cas-inchi-key | InChIKey=BRNULMACUQOKMR-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 170-175 °C None | Legacy Database |
| cas-name | Thiomorpholine None | Legacy Database |
| wikipedia-name | Thiomorpholine None | Legacy Database |
| LogP | 0.32280000000000003 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 103.19 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 103.045570288 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 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 | 12.03 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 30.194699999999994 | RDKit |
