(S)-(+)-butane-1,3-diol
PubChem CID: 446973
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| Compound Synonyms | (S)-butane-1,3-diol, 24621-61-2, (S)-(+)-1,3-Butanediol, (3S)-butane-1,3-diol, 1,3-Butanediol, (3S)-, (S)-(+)-Butane-1,3-diol, (S)-1,3-butanediol, CHEBI:52688, (+)-1,3-butanediol, EINECS 246-363-0, MFCD00064278, BU2, 1,3-Butanediol, (S)-, (S)-(+)-1,3-Butylene Glycol, D-Butane-1,3-diol, S-(+)-1,3-Butanediol, CHEMBL1231501, (S)-(+)-1,3-Dihydroxybutane, AKOS015838960, CS-W016671, DB02202, FB09443, (S)-(+)-1,3-Butanediol, 98%, AS-11117, DB-009393, B1160, NS00084684, EN300-6950561, Q63390504, 246-363-0 |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Inchi Key | PUPZLCDOIYMWBV-BYPYZUCNSA-N |
| Fcsp3 | 1.0 |
| Rotatable Bond Count | 2.0 |
| Heavy Atom Count | 6.0 |
| Compound Name | (S)-(+)-butane-1,3-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 90.0681 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 90.0681 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 28.7 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 90.12 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3S)-butane-1,3-diol |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -0.046256399999999975 |
| Inchi | InChI=1S/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3/t4-/m0/s1 |
| Smiles | C[C@@H](CCO)O |
| Xlogp | -0.4 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C4H10O2 |
- 1. Outgoing r'ship
FOUND_INto/from Aloe Africana (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Aloe Ferox (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Aloe Spicata (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Aloe Vera (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Cnidium Officinale (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Ligusticum Sinense (Plant) Rel Props:Source_db:cmaup_ingredients