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Molecule
2,4-Dithiapentane
CAS: 1618-26-4 · C3H8S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1618-26-4
- Molecular Formula
- C3H8S2
- Molecular Mass
- 108.23 g/mol
Identifiers
CAS Registry Number
1618-26-4
SMILES
CSCSC
InChI Key
LOCDPORVFVOGCR-UHFFFAOYSA-N
InChI
InChI=1S/C3H8S2/c1-4-3-5-2/h3H2,1-2H3
Names and Synonyms
- 2,4-Dithiapentane Synonym
- Methane, bis(methylthio)- Synonym
- Bis(methylthio)methane Synonym
- Formaldehyde dimethyl mercaptal Synonym
- Thioformaldehyde dimethyl acetal Synonym
- 2,4-Dithiapentane Synonym
- Bis[methylmercapto]methane Synonym
- Methylenebis[methyl sulfide] Synonym
- Formaldehyde dimethyl dithioacetal Synonym
- NSC 96010 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 108.23 g/mol | CAS Common Chemistry |
| 108.231 g/mol | RDKit | |
| 108.217 g/mol | chempirical lib | |
| Density | 1.06 g/cm³ | CAS Common Chemistry |
| 1.0594 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2,4-Dithiapentane | CAS Common Chemistry |
| Boiling Point | 148 °C | CAS Common Chemistry |
| Canonical SMILES | S(C)CSC | CAS Common Chemistry |
| InChI | InChI=1S/C3H8S2/c1-4-3-5-2/h3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LOCDPORVFVOGCR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 148 °C | CAS Common Chemistry |
| Name | 2,4-Dithiapentane | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 1.6699 | RDKit |
| Molar Refractivity | 31.89699999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 108.006742256 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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 = 108.23 g/mol; density = 1.060 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H8S2.
