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Molecule
4-(Mercaptomethyl)-1,8-Dimercapto-3,6-Dithiaoctane
CAS: 131538-00-6 · C7H16S5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 131538-00-6
- Molecular Formula
- C7H16S5
- Molecular Mass
- 260.54 g/mol
Identifiers
CAS Registry Number
131538-00-6
SMILES
SCCSCC(CS)SCCS
InChI Key
CEUQYYYUSUCFKP-UHFFFAOYSA-N
InChI
InChI=1S/C7H16S5/c8-1-3-11-6-7(5-10)12-4-2-9/h7-10H,1-6H2
Names and Synonyms
- 4-(Mercaptomethyl)-1,8-Dimercapto-3,6-Dithiaoctane Systematic Name
- 1-Propanethiol, 2,3-bis[(2-mercaptoethyl)thio]- Synonym
- 2,3-Bis[(2-mercaptoethyl)thio]-1-propanethiol Synonym
- 1,2-Bis[(2-mercaptoethyl)thio]-3-mercaptopropane Synonym
- 4-(Mercaptomethyl)-3,6-dithia-1,8-octanedithiol Synonym
- 4-(Mercaptomethyl)-1,8-dimercapto-3,6-dithiaoctane Synonym
- MR 7B Synonym
- Thiocure DMPT Synonym
- 2,3-Bis(2-mercaptoethylthio)-3-propane-1-thiol Synonym
- 2,3-Di[(2-mercaptoethyl)thio]-1-propanethiol Synonym
- Polythiol 501 Synonym
- Jingbo 501 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 260.54 g/mol | CAS Common Chemistry |
| 260.53999999999996 g/mol | RDKit | |
| 260.505 g/mol | chempirical lib | |
| Canonical SMILES | SCCSCC(SCCS)CS | CAS Common Chemistry |
| InChI | InChI=1S/C7H16S5/c8-1-3-11-6-7(5-10)12-4-2-9/h7-10H,1-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=CEUQYYYUSUCFKP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-(Mercaptomethyl)-1,8-dimercapto-3,6-dithiaoctane | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.6108000000000016 | RDKit |
| 2.6108 | RDKit | |
| Molar Refractivity | 75.13000000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 259.985555512 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 260.54 g/mol. Edit any field — others recompute live.
