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1,3,5-Trithiane
CAS: 291-21-4 | C3H6S3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
291-21-4
Molecular Formula:
C3H6S3
Molecular Weight:
138.282 g/mol
Names and Synonyms:
1,3,5-Trithiane
NSC 1937
Thioformaldehyde trimer
Thioform
Trithioformaldehyde
1,3,5-Trithiacyclohexane
Trimethylene trisulfide
Formaldehyde, thio-, trimer
s-Trithiane
1,3,5-Trithiane
Identifiers:
SMILES:
C1SCSCS1
InChI:
InChI=1S/C3H6S3/c1-4-2-6-3-5-1/h1-3H2
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 | 138.28 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/1,3,5-Trithiane None | Legacy Database |
| cas-boiling-point | 148-149 °C @ Press: 11-12 Torr None | Legacy Database |
| cas-canonical-smile | S1CSCSC1 None | Legacy Database |
| cas-inchi | InChI=1S/C3H6S3/c1-4-2-6-3-5-1/h1-3H2 None | Legacy Database |
| cas-inchi-key | InChIKey=LORRLQMLLQLPSJ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 220 °C None | Legacy Database |
| cas-name | 1,3,5-Trithiane None | Legacy Database |
| wikipedia-name | 1,3,5-Trithiane None | Legacy Database |
| LogP | 2.0721 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 138.282 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 137.963163192 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 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 | 0.0 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 37.37400000000002 | RDKit |
