2-[2-(4-methylphenyl)sulfanylethyl]pyridine;oxalic acid

C16H17NO4S — CID 2854804

IUPAC2-[2-(4-methylphenyl)sulfanylethyl]pyridine;oxalic acid
SMILESCc1ccc(SCCc2ccccn2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C14H15NS.C2H2O4/c1-12-5-7-14(8-6-12)16-11-9-13-4-2-3-10-15-13;3-1(4)2(5)6/h2-8,10H,9,11H2,1H3;(H,3,4)(H,5,6)
InChIKeyOHNYTQZIHGHINX-UHFFFAOYSA-N
MW319.38 g/mol
LogP2.88
Rot. Bonds4

About 2-[2-(4-methylphenyl)sulfanylethyl]pyridine;oxalic acid

2-[2-(4-methylphenyl)sulfanylethyl]pyridine;oxalic acid (PubChem CID 2854804) has the molecular formula C16H17NO4S and a molecular weight of 319.38 g/mol. Its IUPAC name is 2-[2-(4-methylphenyl)sulfanylethyl]pyridine;oxalic acid.

Molecular Properties

Compound Name2-[2-(4-methylphenyl)sulfanylethyl]pyridine;oxalic acid
PubChem CID2854804
Molecular FormulaC16H17NO4S
Molecular Weight319.38 g/mol
Exact Mass319.09
IUPAC Name2-[2-(4-methylphenyl)sulfanylethyl]pyridine;oxalic acid
SMILESCc1ccc(SCCc2ccccn2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C14H15NS.C2H2O4/c1-12-5-7-14(8-6-12)16-11-9-13-4-2-3-10-15-13;3-1(4)2(5)6/h2-8,10H,9,11H2,1H3;(H,3,4)(H,5,6)
InChIKeyOHNYTQZIHGHINX-UHFFFAOYSA-N
XLogP2.88
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 52.88
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 2-[2-(4-methylphenyl)sulfanylethyl]pyridine;oxalic acid?
The IUPAC name of 2-[2-(4-methylphenyl)sulfanylethyl]pyridine;oxalic acid (CID 2854804) is 2-[2-(4-methylphenyl)sulfanylethyl]pyridine;oxalic acid.
What is the SMILES notation for 2-[2-(4-methylphenyl)sulfanylethyl]pyridine;oxalic acid?
The canonical SMILES for 2-[2-(4-methylphenyl)sulfanylethyl]pyridine;oxalic acid is Cc1ccc(SCCc2ccccn2)cc1.O=C(O)C(=O)O.
What is the InChIKey of 2-[2-(4-methylphenyl)sulfanylethyl]pyridine;oxalic acid?
The InChIKey is OHNYTQZIHGHINX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NS.C2H2O4/c1-12-5-7-14(8-6-12)16-11-9-13-4-2-3-10-15-13;3-1(4)2(5)6/h2-8,10H,9,11H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 2-[2-(4-methylphenyl)sulfanylethyl]pyridine;oxalic acid?
2-[2-(4-methylphenyl)sulfanylethyl]pyridine;oxalic acid has a molecular weight of 319.38 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylphenyl)sulfanylethyl]pyridine;oxalic acid is sourced from PubChem (CID 2854804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).