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Molecule
3,3′-Dithiobis(Succinimidyl Propionate)
CAS: 57757-57-0 · C14H16N2O8S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 57757-57-0
- Molecular Formula
- C14H16N2O8S2
- Molecular Mass
- 404.42 g/mol
Identifiers
CAS Registry Number
57757-57-0
SMILES
O=C(CCSSCCC(=O)ON1C(=O)CCC1=O)ON1C(=O)CCC1=O
InChI Key
FXYPGCIGRDZWNR-UHFFFAOYSA-N
InChI
InChI=1S/C14H16N2O8S2/c17-9-1-2-10(18)15(9)23-13(21)5-7-25-26-8-6-14(22)24-16-11(19)3-4-12(16)20/h1-8H2
Names and Synonyms
- 3,3′-Dithiobis(Succinimidyl Propionate) Systematic Name
- Propanoic acid, 3,3′-dithiobis-, 1,1′-bis(2,5-dioxo-1-pyrrolidinyl) ester Synonym
- 2,5-Pyrrolidinedione, 1,1′-[dithiobis[(1-oxo-3,1-propanediyl)oxy]]bis- Synonym
- 3,3′-Dithiobis(succinimidyl propionate) Synonym
- DTSP Synonym
- 3,3′-Dithioldipropionic acid bis(N-hydroxysuccinimide ester) Synonym
- NSC 328386 Synonym
- 3,3′-Dithiobis(N-hydroxysuccinimidylpropionate) Synonym
- 3,3′-Dithio(succinimidyl propionate) Synonym
- Bis[2-[(succinimidyloxy)carbonyl]ethyl] disulfide Synonym
- Lomant's Reagent Synonym
- Dithiobis(succimidylpropionate) Synonym
- 3,3′-Dithiodipropionic acid di(N-hydroxysuccinimide ester) Synonym
- (2,5-Dioxopyrrolidin-1-yl) 3-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]disulfanyl]propanoate Synonym
- Disuccinimidyl 3,3′-dithiobis(propionate) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 404.42 g/mol | CAS Common Chemistry |
| 404.42200000000025 g/mol | RDKit | |
| 404.422 g/mol | RDKit | |
| 404.408 g/mol | chempirical lib | |
| Canonical SMILES | O=C(ON1C(=O)CCC1=O)CCSSCCC(=O)ON2C(=O)CCC2=O | CAS Common Chemistry |
| InChI | InChI=1S/C14H16N2O8S2/c17-9-1-2-10(18)15(9)23-13(21)5-7-25-26-8-6-14(22)24-16-11(19)3-4-12(16)20/h1-8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=FXYPGCIGRDZWNR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3,3′-Dithiobis(succinimidyl propionate) | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 127.35999999999999 Ų | RDKit |
| 127.36 Ų | RDKit | |
| LogP | 0.36239999999999983 | RDKit |
| 0.3624 | RDKit | |
| Molar Refractivity | 88.50800000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5714 | RDKit |
| 0.57 | chempirical lib | |
| Exact Mass | 404.03480747199995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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100
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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.
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MW = 404.42 g/mol. Edit any field — others recompute live.
