Cyclopropyl isothiocyanate
PubChem CID: 92463
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| Compound Synonyms | Cyclopropyl isothiocyanate, Isothiocyanatocyclopropane, 56601-42-4, Cyclopropane, isothiocyanato-, isothiocyanato-cyclopropane, MFCD00040874, EINECS 260-278-6, DTXSID90205168, Cyclopropylisothiocyanate, cyclopropyl iso-thiocyanate, RCK2DWK2N7, Isothiocyanatocyclopropane #, CHEBI:88382, Cyclopropyl isothiocyanate, 97%, DTXCID90127659, BDBM447822, ALBB-013133, STR08030, AB2796, BBL015244, GEO-00892, AKOS000212501, US10689367, Example 148.0, FI122632, SY062141, DB-023267, I1121, NS00033546, EN300-01262, Q27160228, F9995-4196, 260-278-6 |
|---|---|
| Topological Polar Surface Area | 44.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 6.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 89.7 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | isothiocyanatocyclopropane |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C4H5NS |
| Prediction Swissadme | 0.0 |
| Inchi Key | JGFBQFKZKSSODQ-UHFFFAOYSA-N |
| Fcsp3 | 0.75 |
| Logs | -1.167 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.178 |
| Compound Name | Cyclopropyl isothiocyanate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 99.0143 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 99.0143 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 99.16 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.7243796 |
| Inchi | InChI=1S/C4H5NS/c6-3-5-4-1-2-4/h4H,1-2H2 |
| Smiles | C1CC1N=C=S |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Juncea (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Sinapis Alba (Plant) Rel Props:Source_db:cmaup_ingredients