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Molecule
3-[[(Acetylamino)Methyl]Thio]Propanoic Acid
CAS: 52574-08-0 · C6H11NO3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 52574-08-0
- Molecular Formula
- C6H11NO3S
- Molecular Mass
- 177.23 g/mol
Identifiers
CAS Registry Number
52574-08-0
SMILES
CC(O)=NCSCCC(=O)O
InChI Key
MTYMWQMQMYUQBD-UHFFFAOYSA-N
InChI
InChI=1S/C6H11NO3S/c1-5(8)7-4-11-3-2-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10)
Names and Synonyms
- 3-[[(Acetylamino)Methyl]Thio]Propanoic Acid Synonym
- Propanoic acid, 3-[[(acetylamino)methyl]thio]- Synonym
- 3-[[(Acetylamino)methyl]thio]propanoic acid Synonym
- β-(Acetamidomethylthio)propionic acid Synonym
- 3-[(Acetamidomethyl)sulfanyl]propanoic acid Synonym
- 3-[[(Acetylamino)methyl]sulfanyl]-propionic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 177.23 g/mol | CAS Common Chemistry |
| 177.225 g/mol | RDKit | |
| 177.218 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)CCSCNC(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H11NO3S/c1-5(8)7-4-11-3-2-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=MTYMWQMQMYUQBD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-[[(Acetylamino)methyl]thio]propanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 69.89 Ų | RDKit |
| LogP | 1.1282 | RDKit |
| Molar Refractivity | 45.31560000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 177.045964212 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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
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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.
External Resources
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MW = 177.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H11NO3S.
