| Formula | CH2OS2 |
| MW | 94.15 |
| InChIKey | SKOLWUPSYHWYAM-ICLDPWEWNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 6 |
| Number_Heavy_Atoms | 4 |
| Number_Rings | 0 |
| Number_Bonds | 5 |
| Rotat_Bonds | 2 |
| Unbranched_Chain | 1 |
| Chiral_Centers | 0 |
| ONatoms | 1 |
| HB_Donor | 0 |
| HB_Acceptor | 1 |
| OpenEye_HB_Donors | 2 |
| OpenEye_HB_Acceptors | 1 |
| Lipinski_HB_Donors | 0 |
| Lipinski_HB_Acceptors | 1 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 1.22 |
| logP | 0.966 |
| PSA | 94.67 |
| MR | 23.368 |
| ABS | 0.55 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -22.52898 |
| PM7_Total_Energy_ev | -798.3313 |
| PM7_Electronic_Energy_ev | -2104.94477 |
| PM7_Dipole_Debye | 3.87329 |
| PM7_Point_Group | C2v |
| PM7_HOMO_Energy_ev | -9.896 |
| PM7_LUMO_Energy_ev | -1.596 |
| PM7_COSMO_Area_square_ang | 110.68 |
| PM7_COSMO_Volue_cubic_ang | 98.08 |
| PM7_Electron_Affinity_ev | 1.596 |
| PM7_Ionization_Energy_ev | 9.896 |
| PM7_Energy_Gap_ev | 8.3 |
| PM7_Global_Hardness_ev | 4.15 |
| PM7_Global_Softness_ev | 0.24096385542168675 |
| PM7_Chemical_Potential_ev | -5.746 |
| PM7_Electronigativity_ev | 5.746 |
| PM7_Back_Donation_Energy_ev | -1.0375 |
| PM7_Electrophilicity_ev | 3.9778934939759036 |
| OPENEYE_Name | carbonodithioic S,S-acid |
| SMILES | C(=O)(S)S |
| Canonical_SMILES | SC(=O)S |
| InChI | 1/CH2OS2/c2-1(3)4/h(H2,2,3,4)/f/h3-4H |
| InChI_3D | 1S/CH2OS2/c2-1(3)4/h(H2,2,3,4) |
| AuxInfo | 1/1/N:1,2,3,4/E:(3,4)/F:m/E:m/rA:6nCOSSHH/rB:d1;s1;s1;s3;s4;/rC:;1,0,0;-.5,-.866,0;-.5,.866,0;-.25,-1.299,0;-.25,1.299,0; |
| Duplicates | ChEBI36966 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036750-0000036999/ChEBI36966.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036750-0000036999/ChEBI36966.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036750-0000036999/ChEBI36966.sdf |