(S)-(+)-1-Cyclohexylethyl isocyanate
PubChem CID: 40427464
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| Compound Synonyms | (S)-(+)-1-CYCLOHEXYLETHYL ISOCYANATE, 93470-27-0, [(1S)-1-Isocyanatoethyl]cyclohexane, (S)-(+)-1-Cyclohexylethylisocyanate, SCHEMBL957438, DTXSID60654280, (S)-(1-isocyanatoethyl)cyclohexane, AKOS015840730 |
|---|---|
| Topological Polar Surface Area | 29.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 11.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 155.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(1S)-1-isocyanatoethyl]cyclohexane |
| Prediction Hob | 1.0 |
| Xlogp | 3.8 |
| Molecular Formula | C9H15NO |
| Prediction Swissadme | 1.0 |
| Inchi Key | IGSKYRAPJLTXSO-QMMMGPOBSA-N |
| Fcsp3 | 0.8888888888888888 |
| Logs | -3.019 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.959 |
| Compound Name | (S)-(+)-1-Cyclohexylethyl isocyanate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 153.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 153.115 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 153.22 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.033095 |
| Inchi | InChI=1S/C9H15NO/c1-8(10-7-11)9-5-3-2-4-6-9/h8-9H,2-6H2,1H3/t8-/m0/s1 |
| Smiles | C[C@@H](C1CCCCC1)N=C=O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cephalotaxus Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients