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Molecule
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
Identifiers
CAS Registry Number
2068-24-8
SMILES
O=C(O)CSCSCC(=O)O
InChI Key
CZEVAMMETWVBOD-UHFFFAOYSA-N
InChI
InChI=1S/C5H8O4S2/c6-4(7)1-10-3-11-2-5(8)9/h1-3H2,(H,6,7)(H,8,9)
Names and Synonyms
- 2,2′-[Methylenebis(Thio)]Bis[Acetic Acid] Synonym
- Acetic acid, 2,2′-[methylenebis(thio)]bis- Synonym
- Acetic acid, (methylenedithio)di- Synonym
- 2,2′-[Methylenebis(thio)]bis[acetic acid] Synonym
- Methylenedithiodiacetic acid Synonym
- Methylenebisthioglycolic acid Synonym
- Methane-1,1-bis(mercaptoacetic acid) Synonym
- NSC 163488 Synonym
- 2-(Carboxymethylsulfanylmethylsulfanyl)acetic acid Synonym
- 2-([[(Carboxymethyl)sulfanyl]methyl]sulfanyl)acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 196.25 g/mol | CAS Common Chemistry |
| 196.249 g/mol | RDKit | |
| 196.235 g/mol | chempirical lib | |
| Density | 1.57 g/cm³ | CAS Common Chemistry |
| 1.57 g/cm3 | 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 195.986400736 g/mol | RDKit |
| Boiling Point | 126-128 °C @ 0.1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 196.25 g/mol; density = 1.570 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H8O4S2.
