Toluene
C7H8 — CID 1140
View drug profile → tolueneData last refreshed: (MolForge compound catalog, from PubChem)
IUPACtoluene
SMILESCc1ccccc1
InChIInChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3
InChIKeyYXFVVABEGXRONW-UHFFFAOYSA-N
MW92.14 g/mol
LogP2.00
Rot. Bonds
About Toluene
Toluene (PubChem CID 1140) has the molecular formula C7H8 and a molecular weight of 92.14 g/mol. Its IUPAC name is toluene.
Molecular Properties
| Compound Name | Toluene |
|---|---|
| PubChem CID | 1140 |
| Molecular Formula | C7H8 |
| Molecular Weight | 92.14 g/mol |
| Exact Mass | 92.06 |
| IUPAC Name | toluene |
| SMILES | Cc1ccccc1 |
| InChI | InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3 |
| InChIKey | YXFVVABEGXRONW-UHFFFAOYSA-N |
| XLogP | 2.00 |
| TPSA | 0.00 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | |
| Rotatable Bonds | |
| Heavy Atoms | 7 |
| Complexity | — |
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|---|
| MW ≤ 500 | 92.14 |
| LogP ≤ 5 | 2.00 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 0 |
Related Compounds
Frequently Asked Questions
What is the IUPAC name of Toluene?
The IUPAC name of Toluene (CID 1140) is toluene.
What is the SMILES notation for Toluene?
The canonical SMILES for Toluene is Cc1ccccc1.
What is the InChIKey of Toluene?
The InChIKey is YXFVVABEGXRONW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3.
What are the key properties of Toluene?
Toluene has a molecular weight of 92.14 g/mol, XLogP of 2.00, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for Toluene is sourced from PubChem (CID 1140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
Browse: Molecules: T · all molecules A–Z · drugs A–Z · protein targets A–Z.
Sources
- PubChem CID 1140 — identifiers, structure, computed properties (public domain)
- DrugCentral drug card 5635 — approved-drug record (CC BY-SA 4.0)
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