4-(2-ethylsulfanylethyl)pyridine;oxalic acid

C11H15NO4S — CID 2830967

IUPAC4-(2-ethylsulfanylethyl)pyridine;oxalic acid
SMILESCCSCCc1ccncc1.O=C(O)C(=O)O
InChIInChI=1S/C9H13NS.C2H2O4/c1-2-11-8-5-9-3-6-10-7-4-9;3-1(4)2(5)6/h3-4,6-7H,2,5,8H2,1H3;(H,3,4)(H,5,6)
InChIKeyXAHFBCKJNKLTPR-UHFFFAOYSA-N
MW257.31 g/mol
LogP1.53
Rot. Bonds4

About 4-(2-ethylsulfanylethyl)pyridine;oxalic acid

4-(2-ethylsulfanylethyl)pyridine;oxalic acid (PubChem CID 2830967) has the molecular formula C11H15NO4S and a molecular weight of 257.31 g/mol. Its IUPAC name is 4-(2-ethylsulfanylethyl)pyridine;oxalic acid.

Molecular Properties

Compound Name4-(2-ethylsulfanylethyl)pyridine;oxalic acid
PubChem CID2830967
Molecular FormulaC11H15NO4S
Molecular Weight257.31 g/mol
Exact Mass257.07
IUPAC Name4-(2-ethylsulfanylethyl)pyridine;oxalic acid
SMILESCCSCCc1ccncc1.O=C(O)C(=O)O
InChIInChI=1S/C9H13NS.C2H2O4/c1-2-11-8-5-9-3-6-10-7-4-9;3-1(4)2(5)6/h3-4,6-7H,2,5,8H2,1H3;(H,3,4)(H,5,6)
InChIKeyXAHFBCKJNKLTPR-UHFFFAOYSA-N
XLogP1.53
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-ethylsulfanylethyl)pyridine;oxalic acid?
The IUPAC name of 4-(2-ethylsulfanylethyl)pyridine;oxalic acid (CID 2830967) is 4-(2-ethylsulfanylethyl)pyridine;oxalic acid.
What is the SMILES notation for 4-(2-ethylsulfanylethyl)pyridine;oxalic acid?
The canonical SMILES for 4-(2-ethylsulfanylethyl)pyridine;oxalic acid is CCSCCc1ccncc1.O=C(O)C(=O)O.
What is the InChIKey of 4-(2-ethylsulfanylethyl)pyridine;oxalic acid?
The InChIKey is XAHFBCKJNKLTPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NS.C2H2O4/c1-2-11-8-5-9-3-6-10-7-4-9;3-1(4)2(5)6/h3-4,6-7H,2,5,8H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 4-(2-ethylsulfanylethyl)pyridine;oxalic acid?
4-(2-ethylsulfanylethyl)pyridine;oxalic acid has a molecular weight of 257.31 g/mol, XLogP of 1.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethylsulfanylethyl)pyridine;oxalic acid is sourced from PubChem (CID 2830967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).