Xanthene-9-Thione
PubChem CID: 300362
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| Compound Synonyms | Xanthene-9-thione, 9H-Xanthene-9-thione, 492-21-7, Xanthione, 9-thioxanthenone, Xanthenethione, Dibenzopyran-4-thione, 9H-Xanthene, 9-thioxo-, 9H-Xanthen-9-one, 9-thio-, DTXSID60306237, Xanthion, SCHEMBL195537, CHEMBL502408, DTXCID50257365, NSC174726, STK331997, AKOS003621303, CCG-248406, NSC-174726, EU-0039240, AR-423/41051429, SR-01000443132, SR-01000443132-1, F0401-0133 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 41.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2CC2CCCCC21 |
| Np Classifier Class | Simple coumarins |
| Deep Smiles | S=ccccccc6occ%10cccc6 |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | SC1C2CCCCC2OC2CCCCC21 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 239.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | xanthene-9-thione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 4.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C13H8OS |
| Scaffold Graph Node Bond Level | S=c1c2ccccc2oc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VKLOKHJKPPJQMM-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.0 |
| Logs | -4.113 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.63 |
| Synonyms | xanthione |
| Esol Class | Moderately soluble |
| Functional Groups | c=S, coc |
| Compound Name | Xanthene-9-Thione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 212.03 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 212.03 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 212.27 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.436059266666667 |
| Inchi | InChI=1S/C13H8OS/c15-13-9-5-1-3-7-11(9)14-12-8-4-2-6-10(12)13/h1-8H |
| Smiles | C1=CC=C2C(=C1)C(=S)C3=CC=CC=C3O2 |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Mangostana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all