3-Ethyl-4-methyl-5-phenylbenzenethiol

C₁₅H₁₆S — CID 143857621

About 3-Ethyl-4-methyl-5-phenylbenzenethiol

3-Ethyl-4-methyl-5-phenylbenzenethiol (PubChem CID 143857621) has the molecular formula C₁₅H₁₆S and a molecular weight of 228.36 g/mol. Its IUPAC name is 3-ethyl-4-methyl-5-phenylbenzenethiol.

Molecular Properties

• Compound Name: 3-Ethyl-4-methyl-5-phenylbenzenethiol
• PubChem CID: 143857621
• Molecular Formula: C₁₅H₁₆S
• Molecular Weight: 228.36 g/mol
• Exact Mass: 228.10
• IUPAC Name: 3-ethyl-4-methyl-5-phenylbenzenethiol
• SMILES: CCc1cc(S)cc(-c2ccccc2)c1C
• InChI: InChI=1S/C15H16S/c1-3-12-9-14(16)10-15(11(12)2)13-7-5-4-6-8-13/h4-10,16H,3H2,1-2H3
• InChIKey: DWRLSWQQYXHUOD-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 0.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	228.36
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-Ethyl-4-methyl-5-phenylbenzenethiol?

The IUPAC name of 3-Ethyl-4-methyl-5-phenylbenzenethiol (CID 143857621) is 3-ethyl-4-methyl-5-phenylbenzenethiol.

What is the SMILES notation for 3-Ethyl-4-methyl-5-phenylbenzenethiol?

The canonical SMILES for 3-Ethyl-4-methyl-5-phenylbenzenethiol is CCc1cc(S)cc(-c2ccccc2)c1C.

What is the InChIKey of 3-Ethyl-4-methyl-5-phenylbenzenethiol?

The InChIKey is DWRLSWQQYXHUOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16S/c1-3-12-9-14(16)10-15(11(12)2)13-7-5-4-6-8-13/h4-10,16H,3H2,1-2H3.

What are the key properties of 3-Ethyl-4-methyl-5-phenylbenzenethiol?

3-Ethyl-4-methyl-5-phenylbenzenethiol has a molecular weight of 228.36 g/mol, XLogP of 4.51, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-Ethyl-4-methyl-5-phenylbenzenethiol is sourced from PubChem (CID 143857621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 143857621 — identifiers, structure, computed properties (public domain)

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