3H-1,2-Dithiole-3-thione
PubChem CID: 68296
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| Compound Synonyms | 3H-1,2-Dithiole-3-thione, 534-25-8, 1,2-Dithiole-3-thione, 1,2-Dithiol-3-thione, dithiole-3-thione, DITHIOLETHIONE, 1,2-dithiolene-3-thione, WT2QF220RR, CHEBI:50866, EINECS 208-595-0, UNII-WT2QF220RR, SCHEMBL362931, SPECTRUM1505015, CHEMBL368700, DTXSID7037052, LZENMJMJWQSSNJ-UHFFFAOYSA-N, DITHIOLE-3-THIONE, 1,2-, 1,2-Dithia-4-cyclopentene-3-thione, AKOS004907024, CCG-207972, 3-H-1,2-Dithiole-2-thione (D3T), NCGC00095291-01, NCGC00095291-02, AS-87352, J150.687K, CS-0145792, NS00032756, G74586, BRD-K91781484-001-01-3, InChI=1/C3H2S3/c4-3-1-2-5-6-3/h1-2, Q26840878, 3-H-1,2-dithiole-2-thione (D3T), 1,2-Dithiol-3-thione |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 82.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC1 |
| Deep Smiles | S=cccss5 |
| Heavy Atom Count | 6.0 |
| Classyfire Class | Dithioles |
| Description | Isolated from Brassica oleracea variety capitata and other crucifers. Potential nutriceutical. 3H-1,2-Dithiole-3-thione is found in brassicas. |
| Scaffold Graph Node Level | SC1CCSS1 |
| Classyfire Subclass | 1,2-dithioles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 94.2 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | dithiole-3-thione |
| Class | Dithioles |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.2 |
| Superclass | Organoheterocyclic compounds |
| Subclass | 1,2-dithioles |
| Gsk 4 400 Rule | True |
| Molecular Formula | C3H2S3 |
| Scaffold Graph Node Bond Level | S=c1ccss1 |
| Inchi Key | LZENMJMJWQSSNJ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| State | Solid |
| Synonyms | 1,2-Dithia-4-cyclopentene-3-thione, 1,2-dithiol-3-thione, 1,2-dithiole-3-thione, 1,2-dithiolene-3-thione, 3-H-1,2-dithiole-2-thione (D3T), 1,2-Dithiol-3-thione, 1,2-Dithiole-3-thione, 1,2-Dithiolene-3-thione, 3-H-1,2-Dithiole-2-thione (D3T), D3T Compound, 3h-1,2-dithiole-3-thione |
| Esol Class | Soluble |
| Functional Groups | c=S, cssc |
| Compound Name | 3H-1,2-Dithiole-3-thione |
| Kingdom | Organic compounds |
| Exact Mass | 133.932 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 133.932 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 134.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C3H2S3/c4-3-1-2-5-6-3/h1-2H |
| Smiles | C1=CSSC1=S |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | 1,2-dithiole-3-thiones |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Oleracea (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729