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2,2′-[Methylenebis(Thio)]Bis[Acetic Acid]
CAS: 2068-24-8 | C5H8O4S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2068-24-8
Molecular Formula:
C5H8O4S2
Molecular Mass:
196.25 g/mol
Names and Synonyms:
2,2′-[Methylenebis(Thio)]Bis[Acetic Acid]
Acetic acid, 2,2′-[methylenebis(thio)]bis-
Acetic acid, (methylenedithio)di-
2,2′-[Methylenebis(thio)]bis[acetic acid]
Methylenedithiodiacetic acid
Methylenebisthioglycolic acid
Methane-1,1-bis(mercaptoacetic acid)
NSC 163488
2-(Carboxymethylsulfanylmethylsulfanyl)acetic acid
2-([[(Carboxymethyl)sulfanyl]methyl]sulfanyl)acetic acid
Identifiers:
SMILES:
O=C(O)CSCSCC(=O)O
InChI:
InChI=1S/C5H8O4S2/c6-4(7)1-10-3-11-2-5(8)9/h1-3H2,(H,6,7)(H,8,9)
Key Properties
Boiling Point
126-128 °C @ Press: 0.1 Torr
CAS Common Chemistry
Melting Point
120-125 °C
CAS Common Chemistry
Density
1.57 g/cm³
CAS Common Chemistry
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 | 196.25 g/mol | CAS Common Chemistry |
| 196.249 g/mol | RDKit | |
| 195.986400736 g/mol | RDKit | |
| Density | 1.57 g/cm³ | CAS Common Chemistry |
| 1.57 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 126-128 °C @ Press: 0.1 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CSCSCC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C5H8O4S2/c6-4(7)1-10-3-11-2-5(8)9/h1-3H2,(H,6,7)(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=CZEVAMMETWVBOD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 120-125 °C | CAS Common Chemistry |
| Name | 2,2′-[Methylenebis(thio)]bis[acetic acid] | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | 0.5795 | RDKit |
| Molar Refractivity | 45.054600000000015 | RDKit |
