4,5-dimethyl-1,3-benzothiazole;4,5-dimethyl-1-benzothiophene;4,5-dimethyl-2,3-dihydro-1H-indene;6,7-dimethyl-2,3-dihydroinden-1-one;1,2-dimethylnaphthalene;7,8-dimethylquinoline;5,6-dimethylquinoxaline;1,4,5-trimethylindole;1,6,7-trimethylindole
C96H104N6OS2 — CID 161206577
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC4,5-dimethyl-1,3-benzothiazole;4,5-dimethyl-1-benzothiophene;4,5-dimethyl-2,3-dihydro-1H-indene;6,7-dimethyl-2,3-dihydroinden-1-one;1,2-dimethylnaphthalene;7,8-dimethylquinoline;5,6-dimethylquinoxaline;1,4,5-trimethylindole;1,6,7-trimethylindole
SMILESCc1ccc2c(c1C)C(=O)CC2.Cc1ccc2c(c1C)CCC2.Cc1ccc2c(ccn2C)c1C.Cc1ccc2ccccc2c1C.Cc1ccc2cccnc2c1C.Cc1ccc2ccn(C)c2c1C.Cc1ccc2nccnc2c1C.Cc1ccc2sccc2c1C.Cc1ccc2scnc2c1C
InChIInChI=1S/C12H12.2C11H13N.C11H11N.C11H12O.C11H14.C10H10N2.C10H10S.C9H9NS/c1-9-7-8-11-5-3-4-6-12(11)10(9)2;1-8-4-5-11-10(9(8)2)6-7-12(11)3;1-8-4-5-10-6-7-12(3)11(10)9(8)2;1-8-5-6-10-4-3-7-12-11(10)9(8)2;1-7-3-4-9-5-6-10(12)11(9)8(7)2;1-8-6-7-10-4-3-5-11(10)9(8)2;1-7-3-4-9-10(8(7)2)12-6-5-11-9;1-7-3-4-10-9(8(7)2)5-6-11-10;1-6-3-4-8-9(7(6)2)10-5-11-8/h3-8H,1-2H3;2*4-7H,1-3H3;3-7H,1-2H3;3-4H,5-6H2,1-2H3;6-7H,3-5H2,1-2H3;3-6H,1-2H3;3-6H,1-2H3;3-5H,1-2H3
InChIKeyUVRGZLFCQGSJDE-UHFFFAOYSA-N
MW1422.06 g/mol
LogP25.80
Rot. Bonds
About 4,5-dimethyl-1,3-benzothiazole;4,5-dimethyl-1-benzothiophene;4,5-dimethyl-2,3-dihydro-1H-indene;6,7-dimethyl-2,3-dihydroinden-1-one;1,2-dimethylnaphthalene;7,8-dimethylquinoline;5,6-dimethylquinoxaline;1,4,5-trimethylindole;1,6,7-trimethylindole
4,5-dimethyl-1,3-benzothiazole;4,5-dimethyl-1-benzothiophene;4,5-dimethyl-2,3-dihydro-1H-indene;6,7-dimethyl-2,3-dihydroinden-1-one;1,2-dimethylnaphthalene;7,8-dimethylquinoline;5,6-dimethylquinoxaline;1,4,5-trimethylindole;1,6,7-trimethylindole (PubChem CID 161206577) has the molecular formula C96H104N6OS2 and a molecular weight of 1422.06 g/mol. Its IUPAC name is 4,5-dimethyl-1,3-benzothiazole;4,5-dimethyl-1-benzothiophene;4,5-dimethyl-2,3-dihydro-1H-indene;6,7-dimethyl-2,3-dihydroinden-1-one;1,2-dimethylnaphthalene;7,8-dimethylquinoline;5,6-dimethylquinoxaline;1,4,5-trimethylindole;1,6,7-trimethylindole.
Molecular Properties
| Compound Name | 4,5-dimethyl-1,3-benzothiazole;4,5-dimethyl-1-benzothiophene;4,5-dimethyl-2,3-dihydro-1H-indene;6,7-dimethyl-2,3-dihydroinden-1-one;1,2-dimethylnaphthalene;7,8-dimethylquinoline;5,6-dimethylquinoxaline;1,4,5-trimethylindole;1,6,7-trimethylindole |
|---|---|
| PubChem CID | 161206577 |
| Molecular Formula | C96H104N6OS2 |
| Molecular Weight | 1422.06 g/mol |
| Exact Mass | 1420.77 |
| IUPAC Name | 4,5-dimethyl-1,3-benzothiazole;4,5-dimethyl-1-benzothiophene;4,5-dimethyl-2,3-dihydro-1H-indene;6,7-dimethyl-2,3-dihydroinden-1-one;1,2-dimethylnaphthalene;7,8-dimethylquinoline;5,6-dimethylquinoxaline;1,4,5-trimethylindole;1,6,7-trimethylindole |
| SMILES | Cc1ccc2c(c1C)C(=O)CC2.Cc1ccc2c(c1C)CCC2.Cc1ccc2c(ccn2C)c1C.Cc1ccc2ccccc2c1C.Cc1ccc2cccnc2c1C.Cc1ccc2ccn(C)c2c1C.Cc1ccc2nccnc2c1C.Cc1ccc2sccc2c1C.Cc1ccc2scnc2c1C |
| InChI | InChI=1S/C12H12.2C11H13N.C11H11N.C11H12O.C11H14.C10H10N2.C10H10S.C9H9NS/c1-9-7-8-11-5-3-4-6-12(11)10(9)2;1-8-4-5-11-10(9(8)2)6-7-12(11)3;1-8-4-5-10-6-7-12(3)11(10)9(8)2;1-8-5-6-10-4-3-7-12-11(10)9(8)2;1-7-3-4-9-5-6-10(12)11(9)8(7)2;1-8-6-7-10-4-3-5-11(10)9(8)2;1-7-3-4-9-10(8(7)2)12-6-5-11-9;1-7-3-4-10-9(8(7)2)5-6-11-10;1-6-3-4-8-9(7(6)2)10-5-11-8/h3-8H,1-2H3;2*4-7H,1-3H3;3-7H,1-2H3;3-4H,5-6H2,1-2H3;6-7H,3-5H2,1-2H3;3-6H,1-2H3;3-6H,1-2H3;3-5H,1-2H3 |
| InChIKey | UVRGZLFCQGSJDE-UHFFFAOYSA-N |
| XLogP | 25.80 |
| TPSA | 78.49 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 9 |
| Rotatable Bonds | |
| Heavy Atoms | 105 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1422.06 |
| LogP ≤ 5 | 25.80 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
Frequently Asked Questions
What is the IUPAC name of 4,5-dimethyl-1,3-benzothiazole;4,5-dimethyl-1-benzothiophene;4,5-dimethyl-2,3-dihydro-1H-indene;6,7-dimethyl-2,3-dihydroinden-1-one;1,2-dimethylnaphthalene;7,8-dimethylquinoline;5,6-dimethylquinoxaline;1,4,5-trimethylindole;1,6,7-trimethylindole?
The IUPAC name of 4,5-dimethyl-1,3-benzothiazole;4,5-dimethyl-1-benzothiophene;4,5-dimethyl-2,3-dihydro-1H-indene;6,7-dimethyl-2,3-dihydroinden-1-one;1,2-dimethylnaphthalene;7,8-dimethylquinoline;5,6-dimethylquinoxaline;1,4,5-trimethylindole;1,6,7-trimethylindole (CID 161206577) is 4,5-dimethyl-1,3-benzothiazole;4,5-dimethyl-1-benzothiophene;4,5-dimethyl-2,3-dihydro-1H-indene;6,7-dimethyl-2,3-dihydroinden-1-one;1,2-dimethylnaphthalene;7,8-dimethylquinoline;5,6-dimethylquinoxaline;1,4,5-trimethylindole;1,6,7-trimethylindole.
What is the SMILES notation for 4,5-dimethyl-1,3-benzothiazole;4,5-dimethyl-1-benzothiophene;4,5-dimethyl-2,3-dihydro-1H-indene;6,7-dimethyl-2,3-dihydroinden-1-one;1,2-dimethylnaphthalene;7,8-dimethylquinoline;5,6-dimethylquinoxaline;1,4,5-trimethylindole;1,6,7-trimethylindole?
The canonical SMILES for 4,5-dimethyl-1,3-benzothiazole;4,5-dimethyl-1-benzothiophene;4,5-dimethyl-2,3-dihydro-1H-indene;6,7-dimethyl-2,3-dihydroinden-1-one;1,2-dimethylnaphthalene;7,8-dimethylquinoline;5,6-dimethylquinoxaline;1,4,5-trimethylindole;1,6,7-trimethylindole is Cc1ccc2c(c1C)C(=O)CC2.Cc1ccc2c(c1C)CCC2.Cc1ccc2c(ccn2C)c1C.Cc1ccc2ccccc2c1C.Cc1ccc2cccnc2c1C.Cc1ccc2ccn(C)c2c1C.Cc1ccc2nccnc2c1C.Cc1ccc2sccc2c1C.Cc1ccc2scnc2c1C.
What is the InChIKey of 4,5-dimethyl-1,3-benzothiazole;4,5-dimethyl-1-benzothiophene;4,5-dimethyl-2,3-dihydro-1H-indene;6,7-dimethyl-2,3-dihydroinden-1-one;1,2-dimethylnaphthalene;7,8-dimethylquinoline;5,6-dimethylquinoxaline;1,4,5-trimethylindole;1,6,7-trimethylindole?
The InChIKey is UVRGZLFCQGSJDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12.2C11H13N.C11H11N.C11H12O.C11H14.C10H10N2.C10H10S.C9H9NS/c1-9-7-8-11-5-3-4-6-12(11)10(9)2;1-8-4-5-11-10(9(8)2)6-7-12(11)3;1-8-4-5-10-6-7-12(3)11(10)9(8)2;1-8-5-6-10-4-3-7-12-11(10)9(8)2;1-7-3-4-9-5-6-10(12)11(9)8(7)2;1-8-6-7-10-4-3-5-11(10)9(8)2;1-7-3-4-9-10(8(7)2)12-6-5-11-9;1-7-3-4-10-9(8(7)2)5-6-11-10;1-6-3-4-8-9(7(6)2)10-5-11-8/h3-8H,1-2H3;2*4-7H,1-3H3;3-7H,1-2H3;3-4H,5-6H2,1-2H3;6-7H,3-5H2,1-2H3;3-6H,1-2H3;3-6H,1-2H3;3-5H,1-2H3.
What are the key properties of 4,5-dimethyl-1,3-benzothiazole;4,5-dimethyl-1-benzothiophene;4,5-dimethyl-2,3-dihydro-1H-indene;6,7-dimethyl-2,3-dihydroinden-1-one;1,2-dimethylnaphthalene;7,8-dimethylquinoline;5,6-dimethylquinoxaline;1,4,5-trimethylindole;1,6,7-trimethylindole?
4,5-dimethyl-1,3-benzothiazole;4,5-dimethyl-1-benzothiophene;4,5-dimethyl-2,3-dihydro-1H-indene;6,7-dimethyl-2,3-dihydroinden-1-one;1,2-dimethylnaphthalene;7,8-dimethylquinoline;5,6-dimethylquinoxaline;1,4,5-trimethylindole;1,6,7-trimethylindole has a molecular weight of 1422.06 g/mol, XLogP of 25.80, 0 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-1,3-benzothiazole;4,5-dimethyl-1-benzothiophene;4,5-dimethyl-2,3-dihydro-1H-indene;6,7-dimethyl-2,3-dihydroinden-1-one;1,2-dimethylnaphthalene;7,8-dimethylquinoline;5,6-dimethylquinoxaline;1,4,5-trimethylindole;1,6,7-trimethylindole is sourced from PubChem (CID 161206577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 161206577 — identifiers, structure, computed properties (public domain)
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