1-(3,3-dimethylbutyl)-2-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridine-3-carboxylic acid

C21H28FNO2S — CID 67133473

About 1-(3,3-dimethylbutyl)-2-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridine-3-carboxylic acid

1-(3,3-dimethylbutyl)-2-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridine-3-carboxylic acid (PubChem CID 67133473) has the molecular formula C21H28FNO2S and a molecular weight of 377.53 g/mol. Its IUPAC name is 1-(3,3-dimethylbutyl)-2-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-(3,3-dimethylbutyl)-2-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridine-3-carboxylic acid
• PubChem CID: 67133473
• Molecular Formula: C21H28FNO2S
• Molecular Weight: 377.53 g/mol
• Exact Mass: 377.18
• IUPAC Name: 1-(3,3-dimethylbutyl)-2-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridine-3-carboxylic acid
• SMILES: CC(C)(C)CCN1C=CC=C(C(=O)O)C1SCCCc1ccc(F)cc1
• InChI: InChI=1S/C21H28FNO2S/c1-21(2,3)12-14-23-13-4-7-18(20(24)25)19(23)26-15-5-6-16-8-10-17(22)11-9-16/h4,7-11,13,19H,5-6,12,14-15H2,1-3H3,(H,24,25)
• InChIKey: MRHBYSLMJDYQJN-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 40.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	377.53
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbutyl)-2-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridine-3-carboxylic acid?

The IUPAC name of 1-(3,3-dimethylbutyl)-2-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridine-3-carboxylic acid (CID 67133473) is 1-(3,3-dimethylbutyl)-2-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridine-3-carboxylic acid.

What is the SMILES notation for 1-(3,3-dimethylbutyl)-2-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridine-3-carboxylic acid?

The canonical SMILES for 1-(3,3-dimethylbutyl)-2-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridine-3-carboxylic acid is CC(C)(C)CCN1C=CC=C(C(=O)O)C1SCCCc1ccc(F)cc1.

What is the InChIKey of 1-(3,3-dimethylbutyl)-2-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridine-3-carboxylic acid?

The InChIKey is MRHBYSLMJDYQJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FNO2S/c1-21(2,3)12-14-23-13-4-7-18(20(24)25)19(23)26-15-5-6-16-8-10-17(22)11-9-16/h4,7-11,13,19H,5-6,12,14-15H2,1-3H3,(H,24,25).

What are the key properties of 1-(3,3-dimethylbutyl)-2-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridine-3-carboxylic acid?

1-(3,3-dimethylbutyl)-2-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridine-3-carboxylic acid has a molecular weight of 377.53 g/mol, XLogP of 5.09, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,3-dimethylbutyl)-2-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridine-3-carboxylic acid is sourced from PubChem (CID 67133473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).