Summary

IMPPAT Phytochemical identifier: IMPHY017253

Phytochemical name: 3-Methyldibenzothiophene

Synonymous chemical names:
3-methyl dibenzothiophene

External chemical identifiers:
CID:27940, ZINC:ZINC000002018369, SureChEMBL:SCHEMBL808361

---

Chemical structure information

SMILES:
Cc1ccc2c(c1)sc1c2cccc1

InChI:
InChI=1S/C13H10S/c1-9-6-7-11-10-4-2-3-5-12(10)14-13(11)8-9/h2-8H,1H3

InChIKey:
URUCEYZTJIJMLX-UHFFFAOYSA-N

DeepSMILES:
Ccccccc6)scc5cccc6

Functional groups:
csc

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)sc1ccccc12

Scaffold Graph/Node level:
C1CCC2C(C1)SC1CCCCC12

Scaffold Graph level:
C1CCC2C(C1)CC1CCCCC12

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzothiophenes

ClassyFire Subclass: Dibenzothiophenes

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: -1.365

---

Chemical structure download