| Formula | C2N2S2 |
| MW | 116.16 |
| InChIKey | DTMHTVJOHYTUHE-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 6 |
| Number_Heavy_Atoms | 6 |
| Number_Rings | 0 |
| Number_Bonds | 5 |
| Rotat_Bonds | 1 |
| Unbranched_Chain | 6 |
| Chiral_Centers | 0 |
| ONatoms | 2 |
| HB_Donor | 0 |
| HB_Acceptor | 2 |
| OpenEye_HB_Donors | 0 |
| OpenEye_HB_Acceptors | 2 |
| Lipinski_HB_Donors | 0 |
| Lipinski_HB_Acceptors | 2 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 1.11 |
| logP | 1.32996 |
| PSA | 98.18 |
| MR | 26.408 |
| ABS | 0.55 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 72.58979 |
| PM7_Total_Energy_ev | -970.27647 |
| PM7_Electronic_Energy_ev | -2840.41839 |
| PM7_Dipole_Debye | 3.41384 |
| PM7_Point_Group | C2 |
| PM7_HOMO_Energy_ev | -10.286 |
| PM7_LUMO_Energy_ev | -2.491 |
| PM7_COSMO_Area_square_ang | 136.78 |
| PM7_COSMO_Volue_cubic_ang | 126.28 |
| PM7_Electron_Affinity_ev | 2.491 |
| PM7_Ionization_Energy_ev | 10.286 |
| PM7_Energy_Gap_ev | 7.795 |
| PM7_Global_Hardness_ev | 3.8975 |
| PM7_Global_Softness_ev | 0.25657472738935216 |
| PM7_Chemical_Potential_ev | -6.3885 |
| PM7_Electronigativity_ev | 6.3885 |
| PM7_Back_Donation_Energy_ev | -0.974375 |
| PM7_Electrophilicity_ev | 5.235783483001924 |
| OPENEYE_Name | thiocyanato thiocyanate |
| SMILES | C(#N)SSC#N |
| Canonical_SMILES | N#CSSC#N |
| InChI | 1/C2N2S2/c3-1-5-6-2-4 |
| InChI_3D | 1S/C2N2S2/c3-1-5-6-2-4 |
| AuxInfo | 1/0/N:1,2,3,4,5,6/E:(1,2)(3,4)(5,6)/rA:6nCCNNSS/rB:;t1;t2;s1;s2s5;/rC:;-2.5,-.866,0;1,0,0;-3.5,-.866,0;-1,0,0;-1.5,-.866,0; |
| Duplicates | ChEBI30063 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030000-0000030249/ChEBI30063.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030000-0000030249/ChEBI30063.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030000-0000030249/ChEBI30063.sdf |