3-Methyldibenzothiophene
PubChem CID: 27940
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| Compound Synonyms | 3-METHYLDIBENZOTHIOPHENE, 16587-52-3, Dibenzothiophene, 3-methyl-, 3-Methyldibenzo[b,d]thiophene, DTXSID30168046, 3-Methyldibenzo(b,d)thiophene, SCHEMBL808361, DTXCID1090537, AKOS006273358, NS00076521 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 28.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1CCCCC12 |
| Deep Smiles | Ccccccc6)scc5cccc6 |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Benzothiophenes |
| Scaffold Graph Node Level | C1CCC2C(C1)SC1CCCCC12 |
| Classyfire Subclass | Dibenzothiophenes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 213.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-methyldibenzothiophene |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 4.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C13H10S |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)sc1ccccc12 |
| Inchi Key | URUCEYZTJIJMLX-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 3-methyl dibenzothiophene |
| Esol Class | Moderately soluble |
| Functional Groups | csc |
| Compound Name | 3-Methyldibenzothiophene |
| Exact Mass | 198.05 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 198.05 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 198.29 |
| 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 |
| Inchi | InChI=1S/C13H10S/c1-9-6-7-11-10-4-2-3-5-12(10)14-13(11)8-9/h2-8H,1H3 |
| Smiles | CC1=CC2=C(C=C1)C3=CC=CC=C3S2 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Rheum Palmatum (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199601)11:1<57::aid-ffj549>3.0.co;2-k