1-isothiocyanato-2-[(S)-methylsulfinyl]ethane
PubChem CID: 162936967
Connections displayed (default: 10).
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| Topological Polar Surface Area | 80.7 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 8.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 128.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 1-isothiocyanato-2-[(S)-methylsulfinyl]ethane |
| Prediction Hob | 1.0 |
| Xlogp | 0.7 |
| Molecular Formula | C4H7NOS2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AVXPECORDDFRIB-QMMMGPOBSA-N |
| Fcsp3 | 0.75 |
| Logs | 0.126 |
| Rotatable Bond Count | 3.0 |
| Logd | -0.929 |
| Compound Name | 1-isothiocyanato-2-[(S)-methylsulfinyl]ethane |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 148.997 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 148.997 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 149.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.0019879999999999 |
| Inchi | InChI=1S/C4H7NOS2/c1-8(6)3-2-5-4-7/h2-3H2,1H3/t8-/m0/s1 |
| Smiles | C[S@](=O)CCN=C=S |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Armoracia Rusticana (Plant) Rel Props:Source_db:cmaup_ingredients