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Molecule
Buthionine Sulfoximine
CAS: 5072-26-4 · C8H18N2O3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5072-26-4
- Molecular Formula
- C8H18N2O3S
- Molecular Mass
- 222.31 g/mol
Identifiers
CAS Registry Number
5072-26-4
SMILES
CCCCS(=N)(=O)CCC(N)C(=O)O
InChI Key
KJQFBVYMGADDTQ-UHFFFAOYSA-N
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)
Names and Synonyms
- Buthionine Sulfoximine Synonym
- Butanoic acid, 2-amino-4-(S-butylsulfonimidoyl)- Synonym
- Sulfoximine, S-(3-amino-3-carboxypropyl)-S-butyl- Synonym
- Sulfoximine, 3-amino-3-carboxypropyl butyl Synonym
- 2-Amino-4-(S-butylsulfonimidoyl)butanoic acid Synonym
- Butionine sulfoximine Synonym
- Buthionine sulfoximine Synonym
- DL-Buthionine (S,R)-sulfoximine Synonym
- NSC 381100 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 222.31 g/mol | CAS Common Chemistry |
| 222.30999999999997 g/mol | RDKit | |
| 222.303 g/mol | chempirical lib | |
| 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 |
| 0.6353 | RDKit | |
| Molar Refractivity | 55.73230000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.875 | RDKit |
| 0.88 | chempirical lib | |
| Exact Mass | 222.103813436 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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.
External Resources
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MW = 222.31 g/mol. Edit any field — others recompute live.
