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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 Mass:
138.28 g/mol
Names and Synonyms:
1,3,5-Trithiane
1,3,5-Trithiane
s-Trithiane
Formaldehyde, thio-, trimer
Trimethylene trisulfide
1,3,5-Trithiacyclohexane
Trithioformaldehyde
Thioform
Thioformaldehyde trimer
NSC 1937
Identifiers:
SMILES:
C1SCSCS1
InChI:
InChI=1S/C3H6S3/c1-4-2-6-3-5-1/h1-3H2
Key Properties
Boiling Point
148-149 °C @ Press: 11-12 Torr
CAS Common Chemistry
Melting Point
220 °C
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 | 138.28 g/mol | CAS Common Chemistry |
| 138.282 g/mol | RDKit | |
| 137.963163192 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1,3,5-Trithiane | CAS Common Chemistry |
| Boiling Point | 148-149 °C @ Press: 11-12 Torr | CAS Common Chemistry |
| Canonical SMILES | S1CSCSC1 | CAS Common Chemistry |
| InChI | InChI=1S/C3H6S3/c1-4-2-6-3-5-1/h1-3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LORRLQMLLQLPSJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 220 °C | CAS Common Chemistry |
| Name | 1,3,5-Trithiane | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.0721 | RDKit |
| Molar Refractivity | 37.37400000000002 | RDKit |
