(s)-2-Methylbutyl isothiocyanate
PubChem CID: 7005082
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| Compound Synonyms | (s)-2-methylbutyl isothiocyanate |
|---|---|
| Topological Polar Surface Area | 44.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 8.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 94.7 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-1-isothiocyanato-2-methylbutane |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C6H11NS |
| Prediction Swissadme | 0.0 |
| Inchi Key | MKWQGOSIKKPMLW-LURJTMIESA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -2.453 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.396 |
| Compound Name | (s)-2-Methylbutyl isothiocyanate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 129.061 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 129.061 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 129.229 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5159136 |
| Inchi | InChI=1S/C6H11NS/c1-3-6(2)4-7-5-8/h6H,3-4H2,1-2H3/t6-/m0/s1 |
| Smiles | CC[C@H](C)CN=C=S |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Clematis Hexapetala (Plant) Rel Props:Source_db:cmaup_ingredients