(S)-Sulforaphane
PubChem CID: 10419733
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| Compound Synonyms | (S)-sulforaphane, 155320-20-0, 1-isothiocyanato-4-[(S)-methylsulfinyl]butane, Sulforaphane, (S)-, D-sulforaphane, UNII-7J94TPZ10L, CHEBI:47809, 4-isothiocyanatobutyl methyl (S)-sulfoxide, Butane, 1-isothiocyanato-4-((S)-methylsulfinyl)-, Butane, 1-isothiocyanato-4-(methylsulfinyl)-, (S)-, 7J94TPZ10L, Butane, 1-isothiocyanato-4-[(S)-methylsulfinyl]-, 1-isothiocyanato-4-((S)-methylsulfinyl)butane, CHEMBL1627201, NS00069042, 1-isothiocyanato-4-[(S)-methanesulfinyl]butane, Q27120805 |
|---|---|
| Topological Polar Surface Area | 80.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 10.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 152.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | P47199, n.a., Q64669 |
| Iupac Name | 1-isothiocyanato-4-[(S)-methylsulfinyl]butane |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C6H11NOS2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SUVMJBTUFCVSAD-JTQLQIEISA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -0.288 |
| Rotatable Bond Count | 5.0 |
| Logd | -0.527 |
| Compound Name | (S)-Sulforaphane |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 177.028 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 177.028 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 177.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.4975227999999998 |
| Inchi | InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3/t10-/m0/s1 |
| Smiles | C[S@](=O)CCCCN=C=S |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Raphanus Sativus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all