| Formula | F3NS |
| MW | 103.07 |
| InChIKey | UQUPGRNSXINWBS-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 5 |
| Number_Heavy_Atoms | 5 |
| Number_Rings | 0 |
| Number_Bonds | 4 |
| Rotat_Bonds | 0 |
| Unbranched_Chain | 1 |
| Chiral_Centers | 0 |
| ONatoms | 1 |
| HB_Donor | 0 |
| HB_Acceptor | 0 |
| OpenEye_HB_Donors | 0 |
| OpenEye_HB_Acceptors | 1 |
| Lipinski_HB_Donors | 0 |
| Lipinski_HB_Acceptors | 1 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | -0.1 |
| logP | 1.92388 |
| PSA | 49.09 |
| MR | 12.64 |
| ABS | 0.55 |
| Solubility | insoluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -31.71177 |
| PM7_Total_Energy_ev | -1755.54034 |
| PM7_Electronic_Energy_ev | -4213.2528 |
| PM7_Dipole_Debye | 4.15389 |
| PM7_Point_Group | C3v |
| PM7_HOMO_Energy_ev | -11.142 |
| PM7_LUMO_Energy_ev | -1.733 |
| PM7_COSMO_Area_square_ang | 96.92 |
| PM7_COSMO_Volue_cubic_ang | 80.24 |
| PM7_Electron_Affinity_ev | 1.733 |
| PM7_Ionization_Energy_ev | 11.142 |
| PM7_Energy_Gap_ev | 9.409 |
| PM7_Global_Hardness_ev | 4.7045 |
| PM7_Global_Softness_ev | 0.2125624402168137 |
| PM7_Chemical_Potential_ev | -6.4375 |
| PM7_Electronigativity_ev | 6.4375 |
| PM7_Back_Donation_Energy_ev | -1.176125 |
| PM7_Electrophilicity_ev | 4.404443219258157 |
| OPENEYE_Name | trifluoro(nitrido)-$l^{6}-sulfane |
| SMILES | N#S(F)(F)F |
| Canonical_SMILES | FS(#N)(F)F |
| InChI | 1/F3NS/c1-5(2,3)4 |
| InChI_3D | 1S/F3NS/c1-5(2,3)4 |
| AuxInfo | 1/0/N:2,3,4,1,5/E:(1,2,3)/CRV:5.6/rA:5nNFFFS/rB:;;;t1s2s3s4;/rC:;1,1,0;1,-1,0;2,0,0;1,0,0; |
| Duplicates | ChEBI30507 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30507.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30507.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30507.sdf |