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Molecule
Bucillamine
CAS: 65002-17-7 · C7H13NO3S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 65002-17-7
- Molecular Formula
- C7H13NO3S2
- Molecular Mass
- 223.32 g/mol
Identifiers
CAS Registry Number
65002-17-7
SMILES
CC(C)(S)C(O)=N[C@@H](CS)C(=O)O
InChI Key
VUAFHZCUKUDDBC-BYPYZUCNSA-N
InChI
InChI=1S/C7H13NO3S2/c1-7(2,13)6(11)8-4(3-12)5(9)10/h4,12-13H,3H2,1-2H3,(H,8,11)(H,9,10)/t4-/m0/s1
Names and Synonyms
- Bucillamine Synonym
- L-Cysteine, N-(2-mercapto-2-methyl-1-oxopropyl)- Synonym
- N-(2-Mercapto-2-methyl-1-oxopropyl)-L-cysteine Synonym
- SA 96 Synonym
- N-(2-Mercapto-2-methylpropanoyl)-L-cysteine Synonym
- N-(2-Mercapto-2-methylpropionyl)-L-cysteine Synonym
- Thiobutarit Synonym
- N-(2-Mercaptoisobutyryl)cysteine Synonym
- Bucillamine Synonym
- Tiobutarit Synonym
- Rimatil Synonym
- DE 019 Synonym
- (2R)-2-(2-Methyl-2-sulfanylpropanamido)-3-sulfanylpropanoic acid Synonym
- (R)-3-Mercapto-2-(2-mercapto-2-methylpropanamido)propanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 223.32 g/mol | CAS Common Chemistry |
| 223.319 g/mol | RDKit | |
| 223.305 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Bucillamine | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(NC(=O)C(S)(C)C)CS | CAS Common Chemistry |
| InChI | InChI=1S/C7H13NO3S2/c1-7(2,13)6(11)8-4(3-12)5(9)10/h4,12-13H,3H2,1-2H3,(H,8,11)(H,9,10)/t4-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VUAFHZCUKUDDBC-BYPYZUCNSA-N | CAS Common Chemistry |
| Melting Point | 139-140 °C | CAS Common Chemistry |
| Name | Bucillamine | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 69.89 Ų | RDKit |
| LogP | 1.0343 | RDKit |
| Molar Refractivity | 58.40560000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 223.033685276 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
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.
External Resources
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MW = 223.32 g/mol. Edit any field — others recompute live.
