| Formula | C2H4NS |
| MW | 74.12 |
| InChIKey | FJCAOLMXSYNCIW-RIECFGFCNA-O |
| Entry_Date | 2023-11-01 |
| Net_Charge | 1 |
| Number_Atoms | 8 |
| Number_Heavy_Atoms | 4 |
| Number_Rings | 0 |
| Number_Bonds | 7 |
| Rotat_Bonds | 1 |
| Unbranched_Chain | 4 |
| Chiral_Centers | 0 |
| ONatoms | 1 |
| HB_Donor | 0 |
| HB_Acceptor | 0 |
| OpenEye_HB_Donors | 1 |
| OpenEye_HB_Acceptors | 0 |
| Lipinski_HB_Donors | 0 |
| Lipinski_HB_Acceptors | 1 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 0.76 |
| logP | 0.91038 |
| PSA | 62.59 |
| MR | 20.463 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 198.18855 |
| PM7_Total_Energy_ev | -654.53327 |
| PM7_Electronic_Energy_ev | -1920.44388 |
| PM7_Dipole_Debye | 2.15164 |
| PM7_Point_Group | Cs |
| PM7_HOMO_Energy_ev | -14.193 |
| PM7_LUMO_Energy_ev | -6.357 |
| PM7_COSMO_Area_square_ang | 112.65 |
| PM7_COSMO_Volue_cubic_ang | 93.21 |
| PM7_Electron_Affinity_ev | 6.357 |
| PM7_Ionization_Energy_ev | 14.193 |
| PM7_Energy_Gap_ev | 7.836 |
| PM7_Global_Hardness_ev | 3.918 |
| PM7_Global_Softness_ev | 0.2552322613578356 |
| PM7_Chemical_Potential_ev | -10.275 |
| PM7_Electronigativity_ev | 10.275 |
| PM7_Back_Donation_Energy_ev | -0.9795 |
| PM7_Electrophilicity_ev | 13.473152756508423 |
| OPENEYE_Name | ~{N}-sulfanylacetonitrilium |
| SMILES | C(#[N+]S)C |
| Canonical_SMILES | CC#[N]S |
| InChI | 1/C2H3NS/c1-2-3-4/h1H3/p+1/fC2H4NS/h4H/q+1 |
| InChI_3D | 1S/C2H4NS/c1-2-3-4/h4H,1H3 |
| AuxInfo | 1/1/N:2,1,3,4/F:m/CRV:3+1,4-1/rA:8nCCN+SHHHH/rB:s1;t1;s3;s2;s2;s2;s4;/rC:;1,0,0;-1,0,0;-2,0,0;1,.5,0;1.5,0,0;1,-.5,0;-2.25,-.433,0; |
| Duplicates | ChEBI47842_t1 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47842_t1.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47842_t1.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47842_t1.sdf |