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4-(Mercaptomethyl)-1,8-Dimercapto-3,6-Dithiaoctane
CAS: 131538-00-6 | C7H16S5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
131538-00-6
Molecular Formula:
C7H16S5
Molecular Mass:
260.54 g/mol
Names and Synonyms:
4-(Mercaptomethyl)-1,8-Dimercapto-3,6-Dithiaoctane
1-Propanethiol, 2,3-bis[(2-mercaptoethyl)thio]-
2,3-Bis[(2-mercaptoethyl)thio]-1-propanethiol
1,2-Bis[(2-mercaptoethyl)thio]-3-mercaptopropane
4-(Mercaptomethyl)-3,6-dithia-1,8-octanedithiol
4-(Mercaptomethyl)-1,8-dimercapto-3,6-dithiaoctane
MR 7B
Thiocure DMPT
2,3-Bis(2-mercaptoethylthio)-3-propane-1-thiol
2,3-Di[(2-mercaptoethyl)thio]-1-propanethiol
Polythiol 501
Jingbo 501
Identifiers:
SMILES:
SCCSCC(CS)SCCS
InChI:
InChI=1S/C7H16S5/c8-1-3-11-6-7(5-10)12-4-2-9/h7-10H,1-6H2
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 260.54 g/mol | CAS Common Chemistry |
| 260.53999999999996 g/mol | RDKit | |
| 259.985555512 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 75.13000000000002 | RDKit |
