4-Methyldibenzothiophene
PubChem CID: 30364
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| Compound Synonyms | 4-METHYLDIBENZOTHIOPHENE, 7372-88-5, 4-Methyldibenzo[b,d]thiophene, Dibenzothiophene, 4-methyl-, 4-MDBT, 4-Methyldibenzo[b,d]thiophene, 6-METHYL-8-THIATRICYCLO[7.4.0.0(2),?]TRIDECA-1(9),2(7),3,5,10,12-HEXAENE, MFCD00216258, 4-methyl-dibenzothiophene, Dibenzothiophene, 1-methyl-, BIDD:GT0744, SCHEMBL731864, 4-Methyldibenzothiophene, 96%, 4-Methyldibenzo[b,d]thiophene #, DTXSID00880809, CHEBI:173983, dibenzo[b,d]thiophene, 4-methyl-, AKOS015889080, AS-59813, NS00076520, E85522, 6-methyl-8-thiatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaene, InChI=1/C13H10S/c1-9-5-4-7-11-10-6-2-3-8-12(10)14-13(9)11/h2-8H,1H |
|---|---|
| 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 | Ccccccc6scc5cccc6 |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Benzothiophenes |
| Description | Constituent of the rhizomes of rhubarb (Rheum palmatum) and starfruit aroma |
| Scaffold Graph Node Level | C1CCC2C(C1)SC1CCCCC12 |
| Classyfire Subclass | Dibenzothiophenes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 213.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-methyldibenzothiophene |
| Class | Benzothiophenes |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 4.7 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Dibenzothiophenes |
| Gsk 4 400 Rule | False |
| Molecular Formula | C13H10S |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)sc1ccccc12 |
| Inchi Key | NICUQYHIOMMFGV-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 0.0 |
| State | Solid |
| Synonyms | (2-hydroxypropyl)ammonium Nitrite, 1-methyl-dibenzothiophene, 4-Methyl-dibenzothiophene, 4-Methyldibenzo[b,d]thiophene, Dibenzo[b]thiophene, 1-methyl, Dibenzothiophene, 4-methyl-, (2-Hydroxypropyl)ammonium nitrite, 1-Methyl-dibenzothiophene, 4-Methyldibenzo[b,D]thiophene, 4-methyldibenzothiophene |
| Esol Class | Moderately soluble |
| Functional Groups | csc |
| Compound Name | 4-Methyldibenzothiophene |
| Kingdom | Organic compounds |
| 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 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C13H10S/c1-9-5-4-7-11-10-6-2-3-8-12(10)14-13(9)11/h2-8H,1H3 |
| Smiles | CC1=C2C(=CC=C1)C3=CC=CC=C3S2 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Dibenzothiophenes |
- 1. Outgoing r'ship
FOUND_INto/from Rungia Pectinata (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2016.1197800