| CAS Number | 334829-66-2 |
| Catalog Number | AG00C9IH(AGN-PC-0R8YM9) |
| Chemical Name | D,L-Sulforaphane N-Acetyl-L-cysteine |
| IUPAC Name | (2S)-2-acetamido-3-(4-methylsulfinylbutylcarbamothioylsulfanyl)propanoic acid |
| InChI | InChI=1S/C11H20N2O4S3/c1-8(14)13-9(10(15)16)7-19-11(18)12-5-3-4-6-20(2)17/h9H,3-7H2,1-2H3,(H,12,18)(H,13,14)(H,15,16)/t9-,20?/m1/s1 |
| InChI Key | IIHBKTCHILXGOT-VCLORWJBSA-N |
| MDL Number | MFCD09841289 |
| Molecular Formula | C11H20N2O4S3 |
| Molecular Weight | 340.4825 |
| SMILES | OC([C@@H](NC(C)=O)CSC(NCCCCS(C)=O)=S)=O |
| Synonyms | Sulforaphane NAC,
D,L-Sulforaphane N-Acetyl-L-cysteine,
334829-66-2,
DTXSID30858415,
FT-0674752,
N-Acetyl-S-{[4-(methanesulfinyl)butyl]carbamothioyl}-D-cysteine,
N-Acetyl-S-[[[4-(methylsulfinyl)butyl]amino]thioxomethyl]-L-cysteine,
|
| Complexity | 377 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 340.059g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 20 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 340.471g/mol |
| Monoisotopic Mass | 340.059g/mol |
| Rotatable Bond Count | 10 |
| Topological Polar Surface Area | 172A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | -0.2 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number