4,7-dimethyl-1,3-benzothiazole;6,7-dimethyl-1,3-benzothiazole;ethane;4,5,7-trimethyl-1,3-benzothiazole;4,6,7-trimethyl-1,3-benzothiazole;bis(5,6,7-trimethyl-1,3-benzothiazole)
C70H98N6S6 — CID 158661427
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC4,7-dimethyl-1,3-benzothiazole;6,7-dimethyl-1,3-benzothiazole;ethane;4,5,7-trimethyl-1,3-benzothiazole;4,6,7-trimethyl-1,3-benzothiazole;bis(5,6,7-trimethyl-1,3-benzothiazole)
SMILESCC.CC.CC.CC.CC.CC.Cc1cc(C)c2ncsc2c1C.Cc1cc(C)c2scnc2c1C.Cc1cc2ncsc2c(C)c1C.Cc1cc2ncsc2c(C)c1C.Cc1ccc(C)c2scnc12.Cc1ccc2ncsc2c1C
InChIInChI=1S/4C10H11NS.2C9H9NS.6C2H6/c2*1-6-4-9-10(12-5-11-9)8(3)7(6)2;1-6-4-7(2)10-9(8(6)3)11-5-12-10;1-6-4-7(2)9-10(8(6)3)12-5-11-9;1-6-3-4-8-9(7(6)2)11-5-10-8;1-6-3-4-7(2)9-8(6)10-5-11-9;6*1-2/h4*4-5H,1-3H3;2*3-5H,1-2H3;6*1-2H3
InChIKeyICUOPLDMBVBVSG-UHFFFAOYSA-N
MW1216.00 g/mol
LogP24.87
Rot. Bonds
About 4,7-dimethyl-1,3-benzothiazole;6,7-dimethyl-1,3-benzothiazole;ethane;4,5,7-trimethyl-1,3-benzothiazole;4,6,7-trimethyl-1,3-benzothiazole;bis(5,6,7-trimethyl-1,3-benzothiazole)
4,7-dimethyl-1,3-benzothiazole;6,7-dimethyl-1,3-benzothiazole;ethane;4,5,7-trimethyl-1,3-benzothiazole;4,6,7-trimethyl-1,3-benzothiazole;bis(5,6,7-trimethyl-1,3-benzothiazole) (PubChem CID 158661427) has the molecular formula C70H98N6S6 and a molecular weight of 1216.00 g/mol. Its IUPAC name is 4,7-dimethyl-1,3-benzothiazole;6,7-dimethyl-1,3-benzothiazole;ethane;4,5,7-trimethyl-1,3-benzothiazole;4,6,7-trimethyl-1,3-benzothiazole;bis(5,6,7-trimethyl-1,3-benzothiazole).
Molecular Properties
| Compound Name | 4,7-dimethyl-1,3-benzothiazole;6,7-dimethyl-1,3-benzothiazole;ethane;4,5,7-trimethyl-1,3-benzothiazole;4,6,7-trimethyl-1,3-benzothiazole;bis(5,6,7-trimethyl-1,3-benzothiazole) |
|---|---|
| PubChem CID | 158661427 |
| Molecular Formula | C70H98N6S6 |
| Molecular Weight | 1216.00 g/mol |
| Exact Mass | 1214.62 |
| IUPAC Name | 4,7-dimethyl-1,3-benzothiazole;6,7-dimethyl-1,3-benzothiazole;ethane;4,5,7-trimethyl-1,3-benzothiazole;4,6,7-trimethyl-1,3-benzothiazole;bis(5,6,7-trimethyl-1,3-benzothiazole) |
| SMILES | CC.CC.CC.CC.CC.CC.Cc1cc(C)c2ncsc2c1C.Cc1cc(C)c2scnc2c1C.Cc1cc2ncsc2c(C)c1C.Cc1cc2ncsc2c(C)c1C.Cc1ccc(C)c2scnc12.Cc1ccc2ncsc2c1C |
| InChI | InChI=1S/4C10H11NS.2C9H9NS.6C2H6/c2*1-6-4-9-10(12-5-11-9)8(3)7(6)2;1-6-4-7(2)10-9(8(6)3)11-5-12-10;1-6-4-7(2)9-10(8(6)3)12-5-11-9;1-6-3-4-8-9(7(6)2)11-5-10-8;1-6-3-4-7(2)9-8(6)10-5-11-9;6*1-2/h4*4-5H,1-3H3;2*3-5H,1-2H3;6*1-2H3 |
| InChIKey | ICUOPLDMBVBVSG-UHFFFAOYSA-N |
| XLogP | 24.87 |
| TPSA | 77.34 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 12 |
| Rotatable Bonds | |
| Heavy Atoms | 82 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1216.00 |
| LogP ≤ 5 | 24.87 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 12 |
Frequently Asked Questions
What is the IUPAC name of 4,7-dimethyl-1,3-benzothiazole;6,7-dimethyl-1,3-benzothiazole;ethane;4,5,7-trimethyl-1,3-benzothiazole;4,6,7-trimethyl-1,3-benzothiazole;bis(5,6,7-trimethyl-1,3-benzothiazole)?
The IUPAC name of 4,7-dimethyl-1,3-benzothiazole;6,7-dimethyl-1,3-benzothiazole;ethane;4,5,7-trimethyl-1,3-benzothiazole;4,6,7-trimethyl-1,3-benzothiazole;bis(5,6,7-trimethyl-1,3-benzothiazole) (CID 158661427) is 4,7-dimethyl-1,3-benzothiazole;6,7-dimethyl-1,3-benzothiazole;ethane;4,5,7-trimethyl-1,3-benzothiazole;4,6,7-trimethyl-1,3-benzothiazole;bis(5,6,7-trimethyl-1,3-benzothiazole).
What is the SMILES notation for 4,7-dimethyl-1,3-benzothiazole;6,7-dimethyl-1,3-benzothiazole;ethane;4,5,7-trimethyl-1,3-benzothiazole;4,6,7-trimethyl-1,3-benzothiazole;bis(5,6,7-trimethyl-1,3-benzothiazole)?
The canonical SMILES for 4,7-dimethyl-1,3-benzothiazole;6,7-dimethyl-1,3-benzothiazole;ethane;4,5,7-trimethyl-1,3-benzothiazole;4,6,7-trimethyl-1,3-benzothiazole;bis(5,6,7-trimethyl-1,3-benzothiazole) is CC.CC.CC.CC.CC.CC.Cc1cc(C)c2ncsc2c1C.Cc1cc(C)c2scnc2c1C.Cc1cc2ncsc2c(C)c1C.Cc1cc2ncsc2c(C)c1C.Cc1ccc(C)c2scnc12.Cc1ccc2ncsc2c1C.
What is the InChIKey of 4,7-dimethyl-1,3-benzothiazole;6,7-dimethyl-1,3-benzothiazole;ethane;4,5,7-trimethyl-1,3-benzothiazole;4,6,7-trimethyl-1,3-benzothiazole;bis(5,6,7-trimethyl-1,3-benzothiazole)?
The InChIKey is ICUOPLDMBVBVSG-UHFFFAOYSA-N. The full InChI is InChI=1S/4C10H11NS.2C9H9NS.6C2H6/c2*1-6-4-9-10(12-5-11-9)8(3)7(6)2;1-6-4-7(2)10-9(8(6)3)11-5-12-10;1-6-4-7(2)9-10(8(6)3)12-5-11-9;1-6-3-4-8-9(7(6)2)11-5-10-8;1-6-3-4-7(2)9-8(6)10-5-11-9;6*1-2/h4*4-5H,1-3H3;2*3-5H,1-2H3;6*1-2H3.
What are the key properties of 4,7-dimethyl-1,3-benzothiazole;6,7-dimethyl-1,3-benzothiazole;ethane;4,5,7-trimethyl-1,3-benzothiazole;4,6,7-trimethyl-1,3-benzothiazole;bis(5,6,7-trimethyl-1,3-benzothiazole)?
4,7-dimethyl-1,3-benzothiazole;6,7-dimethyl-1,3-benzothiazole;ethane;4,5,7-trimethyl-1,3-benzothiazole;4,6,7-trimethyl-1,3-benzothiazole;bis(5,6,7-trimethyl-1,3-benzothiazole) has a molecular weight of 1216.00 g/mol, XLogP of 24.87, 0 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dimethyl-1,3-benzothiazole;6,7-dimethyl-1,3-benzothiazole;ethane;4,5,7-trimethyl-1,3-benzothiazole;4,6,7-trimethyl-1,3-benzothiazole;bis(5,6,7-trimethyl-1,3-benzothiazole) is sourced from PubChem (CID 158661427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158661427 — identifiers, structure, computed properties (public domain)
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