| Formula | CHNS |
| MW | 59.09 |
| InChIKey | SKSZCWXNZIXXAY-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 5 |
| Number_Heavy_Atoms | 3 |
| Number_Rings | 0 |
| Number_Bonds | 4 |
| Rotat_Bonds | 1 |
| Unbranched_Chain | 3 |
| 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 | 0.73 |
| logP | 0.52028 |
| PSA | 62.59 |
| MR | 15.656 |
| ABS | 0.55 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 50.25794 |
| PM7_Total_Energy_ev | -497.87243 |
| PM7_Electronic_Energy_ev | -1086.92765 |
| PM7_Dipole_Debye | 2.18755 |
| PM7_Point_Group | Cs |
| PM7_HOMO_Energy_ev | -9.118 |
| PM7_LUMO_Energy_ev | -0.905 |
| PM7_COSMO_Area_square_ang | 91.64 |
| PM7_COSMO_Volue_cubic_ang | 73.52 |
| PM7_Electron_Affinity_ev | 0.905 |
| PM7_Ionization_Energy_ev | 9.118 |
| PM7_Energy_Gap_ev | 8.213 |
| PM7_Global_Hardness_ev | 4.1065 |
| PM7_Global_Softness_ev | 0.24351637647631802 |
| PM7_Chemical_Potential_ev | -5.0115 |
| PM7_Electronigativity_ev | 5.0115 |
| PM7_Back_Donation_Energy_ev | -1.026625 |
| PM7_Electrophilicity_ev | 3.057973000121758 |
| OPENEYE_Name | sulfanylnitriliomethane |
| SMILES | [C-]#[N+]S |
| Canonical_SMILES | S[N]#C |
| InChI | 1/CHNS/c1-2-3/h3H |
| InChI_3D | 1S/CH2NS/c1-2-3/h1,3H |
| AuxInfo | 1/0/N:1,2,3/CRV:1-1,2+1/rA:4nC-N+SH/rB:t1;s2;s3;/rC:;1,0,0;2,0,0;2.25,.433,0; |
| Duplicates | ChEBI29427_t0;ChEBI29427_t1 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29427_t0.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29427_t0.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29427_t0.sdf |