Back to Search
Buthionine Sulfoximine
CAS: 5072-26-4 | C8H18N2O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5072-26-4
Molecular Formula:
C8H18N2O3S
Molecular Mass:
222.31 g/mol
Names and Synonyms:
Buthionine Sulfoximine
Butanoic acid, 2-amino-4-(S-butylsulfonimidoyl)-
Sulfoximine, S-(3-amino-3-carboxypropyl)-S-butyl-
Sulfoximine, 3-amino-3-carboxypropyl butyl
2-Amino-4-(S-butylsulfonimidoyl)butanoic acid
Butionine sulfoximine
Buthionine sulfoximine
DL-Buthionine (S,R)-sulfoximine
NSC 381100
Identifiers:
SMILES:
CCCCS(=N)(=O)CCC(N)C(=O)O
InChI:
InChI=1S/C8H18N2O3S/c1-2-3-5-14(10,13)6-4-7(9)8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 222.31 g/mol | CAS Common Chemistry |
| 222.30999999999997 g/mol | RDKit | |
| 222.103813436 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Buthionine_sulfoximine | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(N)CCS(=O)(=N)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H18N2O3S/c1-2-3-5-14(10,13)6-4-7(9)8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=KJQFBVYMGADDTQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Buthionine sulfoximine | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 104.24 Ų | RDKit |
| LogP | 0.6352699999999998 | RDKit |
| Molar Refractivity | 55.73230000000002 | RDKit |
