3-((2-Hydroxyethyl)sulfanyl)propan-1-ol
PubChem CID: 220278
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| Compound Synonyms | 3-[(2-hydroxyethyl)sulfanyl]propan-1-ol, 5323-60-4, NSC2787, 3-[(2-HYDROXYETHYL)THIO]-1-PROPANOL, 3-(2-hydroxyethylsulfanyl)propan-1-ol, 3-((2-hydroxyethyl)thio)-1-propanol, NSC-2787, 2-Ethanol 3-propanol sulfide, CHEBI:87679, DTXSID90277542, 2-Hydroxyethyl 3-hydroxypropyl sulfide, 1-Propanol, 3-[(2-hydroxyethyl)thio]-, 3-[(2-Hydroxyethyl)sulfanyl]-1-propanol, 3-((2-Hydroxyethyl)sulfanyl)propan-1-ol, NCIStruc1_001750, NCIStruc2_000255, 9TZK38FC3Q, SCHEMBL6013179, CHEMBL1741874, 3-THIA-1,6-HEXANEDIOL, DTXCID80228700, NCI2787, YJGRQEWXDDCCCV-UHFFFAOYSA-N, FAA32360, CCG-37636, NCGC00013024, AKOS008068324, NCGC00013024-02, NCGC00096151-01, NCI60_002269, 2-((3-HYDROXYPROPYL)SULFANYL)ETHANOL, EN300-73182, Q27159824, Z149155194, 987-714-4 |
|---|---|
| Topological Polar Surface Area | 65.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 8.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 41.4 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-(2-hydroxyethylsulfanyl)propan-1-ol |
| Prediction Hob | 1.0 |
| Xlogp | -0.1 |
| Molecular Formula | C5H12O2S |
| Prediction Swissadme | 0.0 |
| Inchi Key | YJGRQEWXDDCCCV-UHFFFAOYSA-N |
| Fcsp3 | 1.0 |
| Logs | 0.651 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.232 |
| Compound Name | 3-((2-Hydroxyethyl)sulfanyl)propan-1-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 136.056 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 136.056 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 136.21 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.26633920000000005 |
| Inchi | InChI=1S/C5H12O2S/c6-2-1-4-8-5-3-7/h6-7H,1-5H2 |
| Smiles | C(CO)CSCCO |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all