1-chloro-2-methylbenzene;1,3-dichloro-2-methylbenzene;3,5-dichloro-4-methylpyridine;1,3-difluoro-2-methylbenzene;4,5-dimethylthiadiazole;4,5-dimethyl-1,3-thiazole;1-fluoro-2-methylbenzene;3-fluoro-4-methylpyridine;4-methylpyridine;5-methylpyrimidine;2,4,5-trimethyl-1,3-thiazole;1,2-xylene
C74H82Cl5F4N9S3 — CID 157411816
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1-chloro-2-methylbenzene;1,3-dichloro-2-methylbenzene;3,5-dichloro-4-methylpyridine;1,3-difluoro-2-methylbenzene;4,5-dimethylthiadiazole;4,5-dimethyl-1,3-thiazole;1-fluoro-2-methylbenzene;3-fluoro-4-methylpyridine;4-methylpyridine;5-methylpyrimidine;2,4,5-trimethyl-1,3-thiazole;1,2-xylene
SMILESCc1c(Cl)cccc1Cl.Cc1c(Cl)cncc1Cl.Cc1c(F)cccc1F.Cc1ccccc1C.Cc1ccccc1Cl.Cc1ccccc1F.Cc1ccncc1.Cc1ccncc1F.Cc1cncnc1.Cc1nc(C)c(C)s1.Cc1ncsc1C.Cc1nnsc1C
InChIInChI=1S/C8H10.C7H6Cl2.C7H7Cl.C7H6F2.C7H7F.C6H5Cl2N.C6H6FN.C6H9NS.C6H7N.C5H6N2.C5H7NS.C4H6N2S/c1-7-5-3-4-6-8(7)2;1-5-6(8)3-2-4-7(5)9;1-6-4-2-3-5-7(6)8;1-5-6(8)3-2-4-7(5)9;1-6-4-2-3-5-7(6)8;1-4-5(7)2-9-3-6(4)8;1-5-2-3-8-4-6(5)7;1-4-5(2)8-6(3)7-4;1-6-2-4-7-5-3-6;1-5-2-6-4-7-3-5;1-4-5(2)7-3-6-4;1-3-4(2)7-6-5-3/h3-6H,1-2H3;2-4H,1H3;2-5H,1H3;2-4H,1H3;2-5H,1H3;2-3H,1H3;2-4H,1H3;1-3H3;2-5H,1H3;2-4H,1H3;3H,1-2H3;1-2H3
InChIKeyBOJKAWCVXYCLDB-UHFFFAOYSA-N
MW1446.99 g/mol
LogP24.05
Rot. Bonds
About 1-chloro-2-methylbenzene;1,3-dichloro-2-methylbenzene;3,5-dichloro-4-methylpyridine;1,3-difluoro-2-methylbenzene;4,5-dimethylthiadiazole;4,5-dimethyl-1,3-thiazole;1-fluoro-2-methylbenzene;3-fluoro-4-methylpyridine;4-methylpyridine;5-methylpyrimidine;2,4,5-trimethyl-1,3-thiazole;1,2-xylene
1-chloro-2-methylbenzene;1,3-dichloro-2-methylbenzene;3,5-dichloro-4-methylpyridine;1,3-difluoro-2-methylbenzene;4,5-dimethylthiadiazole;4,5-dimethyl-1,3-thiazole;1-fluoro-2-methylbenzene;3-fluoro-4-methylpyridine;4-methylpyridine;5-methylpyrimidine;2,4,5-trimethyl-1,3-thiazole;1,2-xylene (PubChem CID 157411816) has the molecular formula C74H82Cl5F4N9S3 and a molecular weight of 1446.99 g/mol. Its IUPAC name is 1-chloro-2-methylbenzene;1,3-dichloro-2-methylbenzene;3,5-dichloro-4-methylpyridine;1,3-difluoro-2-methylbenzene;4,5-dimethylthiadiazole;4,5-dimethyl-1,3-thiazole;1-fluoro-2-methylbenzene;3-fluoro-4-methylpyridine;4-methylpyridine;5-methylpyrimidine;2,4,5-trimethyl-1,3-thiazole;1,2-xylene.
Molecular Properties
| Compound Name | 1-chloro-2-methylbenzene;1,3-dichloro-2-methylbenzene;3,5-dichloro-4-methylpyridine;1,3-difluoro-2-methylbenzene;4,5-dimethylthiadiazole;4,5-dimethyl-1,3-thiazole;1-fluoro-2-methylbenzene;3-fluoro-4-methylpyridine;4-methylpyridine;5-methylpyrimidine;2,4,5-trimethyl-1,3-thiazole;1,2-xylene |
|---|---|
| PubChem CID | 157411816 |
| Molecular Formula | C74H82Cl5F4N9S3 |
| Molecular Weight | 1446.99 g/mol |
| Exact Mass | 1443.42 |
| IUPAC Name | 1-chloro-2-methylbenzene;1,3-dichloro-2-methylbenzene;3,5-dichloro-4-methylpyridine;1,3-difluoro-2-methylbenzene;4,5-dimethylthiadiazole;4,5-dimethyl-1,3-thiazole;1-fluoro-2-methylbenzene;3-fluoro-4-methylpyridine;4-methylpyridine;5-methylpyrimidine;2,4,5-trimethyl-1,3-thiazole;1,2-xylene |
| SMILES | Cc1c(Cl)cccc1Cl.Cc1c(Cl)cncc1Cl.Cc1c(F)cccc1F.Cc1ccccc1C.Cc1ccccc1Cl.Cc1ccccc1F.Cc1ccncc1.Cc1ccncc1F.Cc1cncnc1.Cc1nc(C)c(C)s1.Cc1ncsc1C.Cc1nnsc1C |
| InChI | InChI=1S/C8H10.C7H6Cl2.C7H7Cl.C7H6F2.C7H7F.C6H5Cl2N.C6H6FN.C6H9NS.C6H7N.C5H6N2.C5H7NS.C4H6N2S/c1-7-5-3-4-6-8(7)2;1-5-6(8)3-2-4-7(5)9;1-6-4-2-3-5-7(6)8;1-5-6(8)3-2-4-7(5)9;1-6-4-2-3-5-7(6)8;1-4-5(7)2-9-3-6(4)8;1-5-2-3-8-4-6(5)7;1-4-5(2)8-6(3)7-4;1-6-2-4-7-5-3-6;1-5-2-6-4-7-3-5;1-4-5(2)7-3-6-4;1-3-4(2)7-6-5-3/h3-6H,1-2H3;2-4H,1H3;2-5H,1H3;2-4H,1H3;2-5H,1H3;2-3H,1H3;2-4H,1H3;1-3H3;2-5H,1H3;2-4H,1H3;3H,1-2H3;1-2H3 |
| InChIKey | BOJKAWCVXYCLDB-UHFFFAOYSA-N |
| XLogP | 24.05 |
| TPSA | 116.01 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 12 |
| Rotatable Bonds | |
| Heavy Atoms | 95 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1446.99 |
| LogP ≤ 5 | 24.05 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 12 |
Frequently Asked Questions
What is the IUPAC name of 1-chloro-2-methylbenzene;1,3-dichloro-2-methylbenzene;3,5-dichloro-4-methylpyridine;1,3-difluoro-2-methylbenzene;4,5-dimethylthiadiazole;4,5-dimethyl-1,3-thiazole;1-fluoro-2-methylbenzene;3-fluoro-4-methylpyridine;4-methylpyridine;5-methylpyrimidine;2,4,5-trimethyl-1,3-thiazole;1,2-xylene?
The IUPAC name of 1-chloro-2-methylbenzene;1,3-dichloro-2-methylbenzene;3,5-dichloro-4-methylpyridine;1,3-difluoro-2-methylbenzene;4,5-dimethylthiadiazole;4,5-dimethyl-1,3-thiazole;1-fluoro-2-methylbenzene;3-fluoro-4-methylpyridine;4-methylpyridine;5-methylpyrimidine;2,4,5-trimethyl-1,3-thiazole;1,2-xylene (CID 157411816) is 1-chloro-2-methylbenzene;1,3-dichloro-2-methylbenzene;3,5-dichloro-4-methylpyridine;1,3-difluoro-2-methylbenzene;4,5-dimethylthiadiazole;4,5-dimethyl-1,3-thiazole;1-fluoro-2-methylbenzene;3-fluoro-4-methylpyridine;4-methylpyridine;5-methylpyrimidine;2,4,5-trimethyl-1,3-thiazole;1,2-xylene.
What is the SMILES notation for 1-chloro-2-methylbenzene;1,3-dichloro-2-methylbenzene;3,5-dichloro-4-methylpyridine;1,3-difluoro-2-methylbenzene;4,5-dimethylthiadiazole;4,5-dimethyl-1,3-thiazole;1-fluoro-2-methylbenzene;3-fluoro-4-methylpyridine;4-methylpyridine;5-methylpyrimidine;2,4,5-trimethyl-1,3-thiazole;1,2-xylene?
The canonical SMILES for 1-chloro-2-methylbenzene;1,3-dichloro-2-methylbenzene;3,5-dichloro-4-methylpyridine;1,3-difluoro-2-methylbenzene;4,5-dimethylthiadiazole;4,5-dimethyl-1,3-thiazole;1-fluoro-2-methylbenzene;3-fluoro-4-methylpyridine;4-methylpyridine;5-methylpyrimidine;2,4,5-trimethyl-1,3-thiazole;1,2-xylene is Cc1c(Cl)cccc1Cl.Cc1c(Cl)cncc1Cl.Cc1c(F)cccc1F.Cc1ccccc1C.Cc1ccccc1Cl.Cc1ccccc1F.Cc1ccncc1.Cc1ccncc1F.Cc1cncnc1.Cc1nc(C)c(C)s1.Cc1ncsc1C.Cc1nnsc1C.
What is the InChIKey of 1-chloro-2-methylbenzene;1,3-dichloro-2-methylbenzene;3,5-dichloro-4-methylpyridine;1,3-difluoro-2-methylbenzene;4,5-dimethylthiadiazole;4,5-dimethyl-1,3-thiazole;1-fluoro-2-methylbenzene;3-fluoro-4-methylpyridine;4-methylpyridine;5-methylpyrimidine;2,4,5-trimethyl-1,3-thiazole;1,2-xylene?
The InChIKey is BOJKAWCVXYCLDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10.C7H6Cl2.C7H7Cl.C7H6F2.C7H7F.C6H5Cl2N.C6H6FN.C6H9NS.C6H7N.C5H6N2.C5H7NS.C4H6N2S/c1-7-5-3-4-6-8(7)2;1-5-6(8)3-2-4-7(5)9;1-6-4-2-3-5-7(6)8;1-5-6(8)3-2-4-7(5)9;1-6-4-2-3-5-7(6)8;1-4-5(7)2-9-3-6(4)8;1-5-2-3-8-4-6(5)7;1-4-5(2)8-6(3)7-4;1-6-2-4-7-5-3-6;1-5-2-6-4-7-3-5;1-4-5(2)7-3-6-4;1-3-4(2)7-6-5-3/h3-6H,1-2H3;2-4H,1H3;2-5H,1H3;2-4H,1H3;2-5H,1H3;2-3H,1H3;2-4H,1H3;1-3H3;2-5H,1H3;2-4H,1H3;3H,1-2H3;1-2H3.
What are the key properties of 1-chloro-2-methylbenzene;1,3-dichloro-2-methylbenzene;3,5-dichloro-4-methylpyridine;1,3-difluoro-2-methylbenzene;4,5-dimethylthiadiazole;4,5-dimethyl-1,3-thiazole;1-fluoro-2-methylbenzene;3-fluoro-4-methylpyridine;4-methylpyridine;5-methylpyrimidine;2,4,5-trimethyl-1,3-thiazole;1,2-xylene?
1-chloro-2-methylbenzene;1,3-dichloro-2-methylbenzene;3,5-dichloro-4-methylpyridine;1,3-difluoro-2-methylbenzene;4,5-dimethylthiadiazole;4,5-dimethyl-1,3-thiazole;1-fluoro-2-methylbenzene;3-fluoro-4-methylpyridine;4-methylpyridine;5-methylpyrimidine;2,4,5-trimethyl-1,3-thiazole;1,2-xylene has a molecular weight of 1446.99 g/mol, XLogP of 24.05, 0 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-methylbenzene;1,3-dichloro-2-methylbenzene;3,5-dichloro-4-methylpyridine;1,3-difluoro-2-methylbenzene;4,5-dimethylthiadiazole;4,5-dimethyl-1,3-thiazole;1-fluoro-2-methylbenzene;3-fluoro-4-methylpyridine;4-methylpyridine;5-methylpyrimidine;2,4,5-trimethyl-1,3-thiazole;1,2-xylene is sourced from PubChem (CID 157411816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 157411816 — identifiers, structure, computed properties (public domain)
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