(2S)-2-Methylbutanenitrile
PubChem CID: 642159
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| Compound Synonyms | (S)-(+)-2-Methylbutyronitrile, 25570-03-0, (2S)-2-methylbutanenitrile, (S)-2-Methylbutanenitrile, (S)-2-methylbutyronitrile, GV2WA95CCL, s-(+)-2-methylbutyronitrile, 2-Methylbutyronitrile, (S)-, (S)-2-cyanobutane, (2S)-2-cyanobutane, Butanenitrile, 2-methyl-, (S)-, Butanenitrile, 2-methyl-, (2S)-, (2S)-2-methylbutyronitrile, Butyronitrile, 2-methyl-, (S)-(+)-, CHEBI:134630, DTXSID101311237, starbld0009759, (2S)-methylbutanenitrile, (2S)-methylbutyronitrile, UNII-GV2WA95CCL, DTXCID701741058, MFCD00063013, AKOS015913741, (S)-(+)-2-Methylbutyronitrile, 98%, DB-067423, 621-903-1 |
|---|---|
| Topological Polar Surface Area | 23.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 6.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 67.3 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-2-methylbutanenitrile |
| Prediction Hob | 1.0 |
| Xlogp | 1.1 |
| Molecular Formula | C5H9N |
| Prediction Swissadme | 0.0 |
| Inchi Key | RCEJCSULJQNRQQ-YFKPBYRVSA-N |
| Fcsp3 | 0.8 |
| Logs | -0.913 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.04 |
| Compound Name | (2S)-2-Methylbutanenitrile |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 83.0735 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 83.0735 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 83.13 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.9824307999999999 |
| Inchi | InChI=1S/C5H9N/c1-3-5(2)4-6/h5H,3H2,1-2H3/t5-/m0/s1 |
| Smiles | CC[C@H](C)C#N |
| Nring | 0.0 |
| 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