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Molecule
Trithioacetone
CAS: 828-26-2 · C9H18S3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 828-26-2
- Molecular Formula
- C9H18S3
- Molecular Mass
- 222.44 g/mol
Identifiers
CAS Registry Number
828-26-2
SMILES
CC1(C)SC(C)(C)SC(C)(C)S1
InChI Key
NBNWHQAWKFYFKI-UHFFFAOYSA-N
InChI
InChI=1S/C9H18S3/c1-7(2)10-8(3,4)12-9(5,6)11-7/h1-6H3
Names and Synonyms
- Trithioacetone Synonym
- 1,3,5-Trithiane, 2,2,4,4,6,6-hexamethyl- Synonym
- s-Trithiane, 2,2,4,4,6,6-hexamethyl- Synonym
- s-Trithiane, hexamethyl- Synonym
- 2,2,4,4,6,6-Hexamethyl-1,3,5-trithiane Synonym
- Trithioacetone Synonym
- Hexamethyl-s-trithiane Synonym
- 2,2,4,4,6,6-Hexamethyl-s-trithiane Synonym
- Hexamethyl-1,3,5-trithiane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 222.44 g/mol | CAS Common Chemistry |
| 222.444 g/mol | RDKit | |
| 222.423 g/mol | chempirical lib | |
| Density | 1.07 g/cm³ | CAS Common Chemistry |
| 1.073 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Trithioacetone | CAS Common Chemistry |
| Canonical SMILES | S1C(SC(SC1(C)C)(C)C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H18S3/c1-7(2)10-8(3,4)12-9(5,6)11-7/h1-6H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NBNWHQAWKFYFKI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 227 °C | CAS Common Chemistry |
| Name | Trithioacetone | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 4.407900000000004 | RDKit |
| 4.4079 | RDKit | |
| Molar Refractivity | 65.01000000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 222.057063576 g/mol | RDKit |
| Boiling Point | 105-107 °C @ 10 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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Quick conversion
MW = 222.44 g/mol; density = 1.070 g/mL. Edit any field — others recompute live.
