Back to Search
Molecule
1,5-Pentanedithiol
CAS: 928-98-3 · C5H12S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 928-98-3
- Molecular Formula
- C5H12S2
- Molecular Mass
- 136.29 g/mol
Identifiers
CAS Registry Number
928-98-3
SMILES
SCCCCCS
InChI Key
KMTUBAIXCBHPIZ-UHFFFAOYSA-N
InChI
InChI=1S/C5H12S2/c6-4-2-1-3-5-7/h6-7H,1-5H2
Names and Synonyms
- 1,5-Pentanedithiol Synonym
- 1,5-Pentanedithiol Synonym
- 1,5-Dimercaptopentane Synonym
- NSC 51699 Synonym
- 1,5-Dithiolpentane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 136.29 g/mol | CAS Common Chemistry |
| 136.28500000000003 g/mol | RDKit | |
| 136.285 g/mol | RDKit | |
| 136.271 g/mol | chempirical lib | |
| Canonical SMILES | SCCCCCS | CAS Common Chemistry |
| InChI | InChI=1S/C5H12S2/c6-4-2-1-3-5-7/h6-7H,1-5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=KMTUBAIXCBHPIZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,5-Pentanedithiol | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.0162999999999998 | RDKit |
| 2.0163 | RDKit | |
| Molar Refractivity | 41.557000000000016 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 136.038042384 g/mol | RDKit |
| Boiling Point | 108-109 °C @ 15 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
Convert
Quick conversion
MW = 136.29 g/mol. Edit any field — others recompute live.
