2-Methylbenzo(b)thiophene
PubChem CID: 70952
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 2-Methylbenzo[b]thiophene, 1195-14-8, 2-Methylthianaphthene, 2-Methyl-1-benzothiophene, 2-Methylbenzo(b)thiophene, 2-Methyl-1-thiaindene, Benzo[b]thiophene, 2-methyl-, 2-Methylbenzothiophene, 2-Methylthioindene, MFCD00216250, Benzo(b)thiophene, 2-methyl-, Benzothiophene, 2-methyl, EINECS 214-792-2, NSC 18869, 6MH2BG9KVQ, Benzo[b]thiophene,2-methyl-, DTXSID80152470, NSC-18869, NSC18869, UNII-6MH2BG9KVQ, METHYLBENZOTHIOPHENE, 2-methyl-benzo[b]thiophene, SCHEMBL12417, 2-Methylthianaphthene, 97%, 2-Methyl-1-benzothiophene #, BIDD:GT0298, DTXCID1074961, BCP23719, GEO-01755, Benzo(b)thiophene, 2-methyl-(8CI), AKOS000281678, CS-W021725, DS-4931, SY029087, Benzo(b)thiophene, 2-methyl-(8CI)(9CI), DB-041474, M1429, NS00042419, EN300-100278, F9995-0018, 2-Methyl-1-benzothiophene, 2-Methylbenzothiophene, 2-Methylthianaphthene, NSC 18869, 214-792-2 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 28.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCC2C1 |
| Deep Smiles | Cccccs5)cccc6 |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Benzothiophenes |
| Scaffold Graph Node Level | C1CCC2SCCC2C1 |
| Classyfire Subclass | 1-benzothiophenes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 122.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methyl-1-benzothiophene |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H8S |
| Scaffold Graph Node Bond Level | c1ccc2sccc2c1 |
| Inchi Key | BLZKSRBAQDZAIX-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | methylbenzothiophene |
| Esol Class | Soluble |
| Functional Groups | csc |
| Compound Name | 2-Methylbenzo(b)thiophene |
| Exact Mass | 148.035 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 148.035 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 148.23 |
| 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/C9H8S/c1-7-6-8-4-2-3-5-9(8)10-7/h2-6H,1H3 |
| Smiles | CC1=CC2=CC=CC=C2S1 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Bidens Cernua (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2009.9700103