5-[2-(4-fluorophenyl)sulfanylethyl]-2-methylpyridine;oxalic acid

C16H16FNO4S — CID 16682561

IUPAC5-[2-(4-fluorophenyl)sulfanylethyl]-2-methylpyridine;oxalic acid
SMILESCc1ccc(CCSc2ccc(F)cc2)cn1.O=C(O)C(=O)O
InChIInChI=1S/C14H14FNS.C2H2O4/c1-11-2-3-12(10-16-11)8-9-17-14-6-4-13(15)5-7-14;3-1(4)2(5)6/h2-7,10H,8-9H2,1H3;(H,3,4)(H,5,6)
InChIKeyRSFXPJHYQNOGRP-UHFFFAOYSA-N
MW337.37 g/mol
LogP3.02
Rot. Bonds4

About 5-[2-(4-fluorophenyl)sulfanylethyl]-2-methylpyridine;oxalic acid

5-[2-(4-fluorophenyl)sulfanylethyl]-2-methylpyridine;oxalic acid (PubChem CID 16682561) has the molecular formula C16H16FNO4S and a molecular weight of 337.37 g/mol. Its IUPAC name is 5-[2-(4-fluorophenyl)sulfanylethyl]-2-methylpyridine;oxalic acid.

Molecular Properties

Compound Name5-[2-(4-fluorophenyl)sulfanylethyl]-2-methylpyridine;oxalic acid
PubChem CID16682561
Molecular FormulaC16H16FNO4S
Molecular Weight337.37 g/mol
Exact Mass337.08
IUPAC Name5-[2-(4-fluorophenyl)sulfanylethyl]-2-methylpyridine;oxalic acid
SMILESCc1ccc(CCSc2ccc(F)cc2)cn1.O=C(O)C(=O)O
InChIInChI=1S/C14H14FNS.C2H2O4/c1-11-2-3-12(10-16-11)8-9-17-14-6-4-13(15)5-7-14;3-1(4)2(5)6/h2-7,10H,8-9H2,1H3;(H,3,4)(H,5,6)
InChIKeyRSFXPJHYQNOGRP-UHFFFAOYSA-N
XLogP3.02
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-fluorophenyl)sulfanylethyl]-2-methylpyridine;oxalic acid?
The IUPAC name of 5-[2-(4-fluorophenyl)sulfanylethyl]-2-methylpyridine;oxalic acid (CID 16682561) is 5-[2-(4-fluorophenyl)sulfanylethyl]-2-methylpyridine;oxalic acid.
What is the SMILES notation for 5-[2-(4-fluorophenyl)sulfanylethyl]-2-methylpyridine;oxalic acid?
The canonical SMILES for 5-[2-(4-fluorophenyl)sulfanylethyl]-2-methylpyridine;oxalic acid is Cc1ccc(CCSc2ccc(F)cc2)cn1.O=C(O)C(=O)O.
What is the InChIKey of 5-[2-(4-fluorophenyl)sulfanylethyl]-2-methylpyridine;oxalic acid?
The InChIKey is RSFXPJHYQNOGRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FNS.C2H2O4/c1-11-2-3-12(10-16-11)8-9-17-14-6-4-13(15)5-7-14;3-1(4)2(5)6/h2-7,10H,8-9H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 5-[2-(4-fluorophenyl)sulfanylethyl]-2-methylpyridine;oxalic acid?
5-[2-(4-fluorophenyl)sulfanylethyl]-2-methylpyridine;oxalic acid has a molecular weight of 337.37 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-fluorophenyl)sulfanylethyl]-2-methylpyridine;oxalic acid is sourced from PubChem (CID 16682561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).