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Molecule
N-Succinimidyl 3-(2-Pyridyldithio)Propionate
CAS: 68181-17-9 · C12H12N2O4S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 68181-17-9
- Molecular Formula
- C12H12N2O4S2
- Molecular Mass
- 312.37 g/mol
Identifiers
CAS Registry Number
68181-17-9
SMILES
O=C(CCSSc1ccccn1)ON1C(=O)CCC1=O
InChI Key
JWDFQMWEFLOOED-UHFFFAOYSA-N
InChI
InChI=1S/C12H12N2O4S2/c15-10-4-5-11(16)14(10)18-12(17)6-8-19-20-9-3-1-2-7-13-9/h1-3,7H,4-6,8H2
Names and Synonyms
- N-Succinimidyl 3-(2-Pyridyldithio)Propionate Common Name
- Propanoic acid, 3-(2-pyridinyldithio)-, 2,5-dioxo-1-pyrrolidinyl ester Synonym
- 2,5-Pyrrolidinedione, 1-[1-oxo-3-(2-pyridinyldithio)propoxy]- Synonym
- N-Succinimidyl 3-(2-pyridyldithio)propionate Synonym
- SPDP Synonym
- N-Hydroxysuccinimidyl 3-(2-pyridyldithio)propionate Synonym
- 3-(2-Pyridyldithio)propionic acid N-hydroxysuccinimide ester Synonym
- NSC 344485 Synonym
- NSC 677449 Synonym
- Succinimidyl 3-[[(2-pyridyl)thio]thio]propionate Synonym
- SPDP-OSu Synonym
- N-Succinimidyl 3-(pyridyldithio)propionate Synonym
- (2,5-Dioxopyrrolidin-1-yl) 3-(pyridin-2-yldisulfanyl)propanoate Synonym
- Succinimidyl 3-[(2-pyridyl)dithio]propionate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 312.37 g/mol | CAS Common Chemistry |
| 312.3720000000002 g/mol | RDKit | |
| 312.372 g/mol | RDKit | |
| 314.251 g/mol | chempirical lib | |
| Canonical SMILES | O=C(ON1C(=O)CCC1=O)CCSSC2=NC=CC=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H12N2O4S2/c15-10-4-5-11(16)14(10)18-12(17)6-8-19-20-9-3-1-2-7-13-9/h1-3,7H,4-6,8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=JWDFQMWEFLOOED-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-Succinimidyl 3-(2-pyridyldithio)propionate | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 76.57 Ų | RDKit |
| LogP | 1.8191999999999997 | RDKit |
| 1.8192 | RDKit | |
| Molar Refractivity | 74.34800000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 312.02384886399994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 312.37 g/mol. Edit any field — others recompute live.
