Propanoic acid, 3-mercapto-, dodecyl ester
PubChem CID: 80796
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| Compound Synonyms | Lauryl 3-mercaptopropionate, Dodecyl 3-mercaptopropionate, 6380-71-8, Dodecyl 3-sulfanylpropanoate, Propanoic acid, 3-mercapto-, dodecyl ester, Dodecyl 3-mercaptopropanoate, Lauryl beta-mercaptopropionate, Propionic acid, 3-mercapto-, dodecyl ester, EINECS 228-969-7, NSC 137813, Lauryl .beta.-mercaptopropionate, Dodecyl 3-sulfanylpropanoate #, SCHEMBL1559306, DTXSID6064298, NSC137813, AKOS024334379, NSC-137813, NS00035572, 3-MERCAPTOPROPANOIC ACID, DODECYL ESTER, 228-969-7 |
|---|---|
| Topological Polar Surface Area | 27.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 183.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | dodecyl 3-sulfanylpropanoate |
| Prediction Hob | 1.0 |
| Xlogp | 5.8 |
| Molecular Formula | C15H30O2S |
| Prediction Swissadme | 0.0 |
| Inchi Key | ARNIBHATWCFIIK-UHFFFAOYSA-N |
| Fcsp3 | 0.9333333333333332 |
| Logs | -6.175 |
| Rotatable Bond Count | 14.0 |
| Logd | 4.066 |
| Compound Name | Propanoic acid, 3-mercapto-, dodecyl ester |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 274.197 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 274.197 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 274.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.2717139999999985 |
| Inchi | InChI=1S/C15H30O2S/c1-2-3-4-5-6-7-8-9-10-11-13-17-15(16)12-14-18/h18H,2-14H2,1H3 |
| Smiles | CCCCCCCCCCCCOC(=O)CCS |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Nelumbo Nucifera (Plant) Rel Props:Source_db:cmaup_ingredients