[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-N-hydroxybut-3-enimidothioate
PubChem CID: 101648144
Connections displayed (default: 10).
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| Topological Polar Surface Area | 148.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 313.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-N-hydroxybut-3-enimidothioate |
| Prediction Hob | 1.0 |
| Xlogp | -0.5 |
| Molecular Formula | C10H17NO6S |
| Prediction Swissadme | 0.0 |
| Inchi Key | NMXWTQFCMCVSFH-GLVDENFASA-N |
| Fcsp3 | 0.7 |
| Logs | -3.846 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.325 |
| Compound Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-N-hydroxybut-3-enimidothioate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 279.078 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 279.078 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 279.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -0.4353468 |
| Inchi | InChI=1S/C10H17NO6S/c1-2-3-6(11-16)18-10-9(15)8(14)7(13)5(4-12)17-10/h2,5,7-10,12-16H,1,3-4H2/b11-6-/t5-,7-,8+,9-,10+/m1/s1 |
| Smiles | C=CC/C(=N/O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Citrus Unshiu (Plant) Rel Props:Source_db:cmaup_ingredients