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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 Mass:
103.19 g/mol
Names and Synonyms:
Thiomorpholine
Thiomorpholine
Parathiazan
Tetrahydro-1,4-thiazine
1,4-Thiazan
Thiamorpholine
1-Thia-4-azacyclohexane
1,4-Thiazane
1,4-Thiazine, tetrahydro-
Thiamorpholin
Identifiers:
SMILES:
C1CSCCN1
InChI:
InChI=1S/C4H9NS/c1-3-6-4-2-5-1/h5H,1-4H2
Key Properties
Boiling Point
175 °C
CAS Common Chemistry
Melting Point
170-175 °C
CAS Common Chemistry
Density
1.09 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 | 103.19 g/mol | CAS Common Chemistry |
| 103.045570288 g/mol | RDKit | |
| Density | 1.09 g/cm³ | CAS Common Chemistry |
| 1.0882 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Thiomorpholine | CAS Common Chemistry |
| Boiling Point | 175 °C | CAS Common Chemistry |
| Canonical SMILES | S1CCNCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H9NS/c1-3-6-4-2-5-1/h5H,1-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=BRNULMACUQOKMR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 170-175 °C | CAS Common Chemistry |
| Name | Thiomorpholine | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 12.03 Ų | RDKit |
| LogP | 0.32280000000000003 | RDKit |
| Molar Refractivity | 30.194699999999994 | RDKit |
