3-Methyl-3H-1,2-dithiole
PubChem CID: 5319598
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| Compound Synonyms | 3-Methyl-3H-1,2-dithiole, 3H-1,2-Dithiole, 3-methyl-, NKTXJFKBFZWDLD-UHFFFAOYSA-N, 5-Methyl-1,2-dithia-3-cyclopentene |
|---|---|
| Topological Polar Surface Area | 50.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 6.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 67.9 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-methyl-3H-dithiole |
| Prediction Hob | 1.0 |
| Xlogp | 1.3 |
| Molecular Formula | C4H6S2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NKTXJFKBFZWDLD-UHFFFAOYSA-N |
| Fcsp3 | 0.5 |
| Logs | -2.083 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.649 |
| Compound Name | 3-Methyl-3H-1,2-dithiole |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 117.991 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 117.991 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 118.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.3983012000000001 |
| Inchi | InChI=1S/C4H6S2/c1-4-2-3-5-6-4/h2-4H,1H3 |
| Smiles | CC1C=CSS1 |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Allium Sativum (Plant) Rel Props:Source_db:cmaup_ingredients