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Molecule
1,3,5-Trithiane
CAS: 291-21-4 · C3H6S3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 291-21-4
- Molecular Formula
- C3H6S3
- Molecular Mass
- 138.28 g/mol
Identifiers
CAS Registry Number
291-21-4
SMILES
C1SCSCS1
InChI Key
LORRLQMLLQLPSJ-UHFFFAOYSA-N
InChI
InChI=1S/C3H6S3/c1-4-2-6-3-5-1/h1-3H2
Names and Synonyms
- 1,3,5-Trithiane Systematic Name
- 1,3,5-Trithiane Synonym
- s-Trithiane Synonym
- Formaldehyde, thio-, trimer Synonym
- Trimethylene trisulfide Synonym
- 1,3,5-Trithiacyclohexane Synonym
- Trithioformaldehyde Synonym
- Thioform Synonym
- Thioformaldehyde trimer Synonym
- NSC 1937 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 138.28 g/mol | CAS Common Chemistry |
| 138.282 g/mol | RDKit | |
| 138.261 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1,3,5-Trithiane | 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 137.963163192 g/mol | RDKit |
| Boiling Point | 148-149 °C @ 11-12 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 138.28 g/mol. Edit any field — others recompute live.
