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S-1-Dodecyl-S′-(Α,Α′-Dimethyl-Α′′-Acetic Acid) Trithiocarbonate
CAS: 461642-78-4 | C17H32O2S3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
461642-78-4
Molecular Formula:
C17H32O2S3
Molecular Mass:
364.64 g/mol
Names and Synonyms:
S-1-Dodecyl-S′-(Α,Α′-Dimethyl-Α′′-Acetic Acid) Trithiocarbonate
Propanoic acid, 2-[[(dodecylthio)thioxomethyl]thio]-2-methyl-
2-[[(Dodecylthio)thioxomethyl]thio]-2-methylpropanoic acid
2-[(Dodecylsulfanyl)carbonothioyl]sulfanyl]-2-methylpropanoic acid
2-(Dodecylsulfanylthiocarbonylsulfanyl)-2-methylpropionic acid
S-1-Dodecyl S′-(α,α-dimethylacetic acid) trithiocarbonate
2-[Dodecylthio(thiocarbonyl)thio]-2-methylpropionic acid
2-(Dodecylthiocarbonothioylthio)-2-methylpropionic acid
2-Methyl-2-[(dodecylsulfanylthiocarbonyl)sulfanyl]propanoic acid
2-(Dodecylthiocarbonothioylthio)-2-methylpropanoic acid
S-1-Dodecyl-S′-(α,α′-dimethyl-α′′-acetic acid) trithiocarbonate
DDATC
S-1-Dodecyl-S′-(α,α-dimethyl-α′′-acetic acid) trithiocarbonate
S-Dodecyl-S′-(α,α′-dimethyl-α′′-acetic acid) trithiocarbonate
Identifiers:
SMILES:
CCCCCCCCCCCCSC(=S)SC(C)(C)C(=O)O
InChI:
InChI=1S/C17H32O2S3/c1-4-5-6-7-8-9-10-11-12-13-14-21-16(20)22-17(2,3)15(18)19/h4-14H2,1-3H3,(H,18,19)
Key Properties
Melting Point
60-61 °C @ Solvent: Hexane
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 |
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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 | 364.64 g/mol | CAS Common Chemistry |
| 364.6420000000001 g/mol | RDKit | |
| 364.1564432639999 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(SC(=S)SCCCCCCCCCCCC)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C17H32O2S3/c1-4-5-6-7-8-9-10-11-12-13-14-21-16(20)22-17(2,3)15(18)19/h4-14H2,1-3H3,(H,18,19) | CAS Common Chemistry |
| InChI Key | InChIKey=DZFGVGDQHQHOKZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 60-61 °C @ Solvent: Hexane | CAS Common Chemistry |
| Name | S-1-Dodecyl-S′-(α,α′-dimethyl-α′′-acetic acid) trithiocarbonate | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 13 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 6.521800000000006 | RDKit |
| Molar Refractivity | 106.20580000000008 | RDKit |
