4-(2-butan-2-ylsulfanylethyl)pyridine;oxalate

C13H17NO4S-2 — CID 21155167

IUPAC4-(2-butan-2-ylsulfanylethyl)pyridine;oxalate
SMILESCCC(C)SCCc1ccncc1.O=C([O-])C(=O)[O-]
InChIInChI=1S/C11H17NS.C2H2O4/c1-3-10(2)13-9-6-11-4-7-12-8-5-11;3-1(4)2(5)6/h4-5,7-8,10H,3,6,9H2,1-2H3;(H,3,4)(H,5,6)/p-2
InChIKeyYGMAOUKOXNOSDI-UHFFFAOYSA-L
MW283.35 g/mol
LogP-0.36
Rot. Bonds5

About 4-(2-butan-2-ylsulfanylethyl)pyridine;oxalate

4-(2-butan-2-ylsulfanylethyl)pyridine;oxalate (PubChem CID 21155167) has the molecular formula C13H17NO4S-2 and a molecular weight of 283.35 g/mol. Its IUPAC name is 4-(2-butan-2-ylsulfanylethyl)pyridine;oxalate.

Molecular Properties

Compound Name4-(2-butan-2-ylsulfanylethyl)pyridine;oxalate
PubChem CID21155167
Molecular FormulaC13H17NO4S-2
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name4-(2-butan-2-ylsulfanylethyl)pyridine;oxalate
SMILESCCC(C)SCCc1ccncc1.O=C([O-])C(=O)[O-]
InChIInChI=1S/C11H17NS.C2H2O4/c1-3-10(2)13-9-6-11-4-7-12-8-5-11;3-1(4)2(5)6/h4-5,7-8,10H,3,6,9H2,1-2H3;(H,3,4)(H,5,6)/p-2
InChIKeyYGMAOUKOXNOSDI-UHFFFAOYSA-L
XLogP-0.36
TPSA93.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 5-0.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 100063
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CID 1521763
1-(Propane-1-sulfonyl)-4-pyridin-4-ylmethyl-piperazine
CID 644870
1-Ethanesulfonyl-4-pyridin-4-ylmethyl-piperazine
CID 655241
N-methyl-N-prop-2-ynyl-2-pyridin-3-ylprop-2-en-1-amine;oxalic acid
CID 145948527
{[2-(6-Methyl-3-pyridinyl)ethyl]thio}acetic acid
CID 1908695
Pyridine, 4-(2-((2-methylpropyl)thio)ethyl)-, ethanedioate (1:1)
CID 2827196
Pyridine, 4-(2-(propylthio)ethyl)-
CID 210157
Pyridine, 4-(2-((1,1-dimethylethyl)thio)ethyl)-
CID 210342
Pyridine, 4-(2-(ethylthio)ethyl)-
CID 2255980
Pyridine, 3-((ethylthio)methyl)-
CID 3025109

Frequently Asked Questions

What is the IUPAC name of 4-(2-butan-2-ylsulfanylethyl)pyridine;oxalate?
The IUPAC name of 4-(2-butan-2-ylsulfanylethyl)pyridine;oxalate (CID 21155167) is 4-(2-butan-2-ylsulfanylethyl)pyridine;oxalate.
What is the SMILES notation for 4-(2-butan-2-ylsulfanylethyl)pyridine;oxalate?
The canonical SMILES for 4-(2-butan-2-ylsulfanylethyl)pyridine;oxalate is CCC(C)SCCc1ccncc1.O=C([O-])C(=O)[O-].
What is the InChIKey of 4-(2-butan-2-ylsulfanylethyl)pyridine;oxalate?
The InChIKey is YGMAOUKOXNOSDI-UHFFFAOYSA-L. The full InChI is InChI=1S/C11H17NS.C2H2O4/c1-3-10(2)13-9-6-11-4-7-12-8-5-11;3-1(4)2(5)6/h4-5,7-8,10H,3,6,9H2,1-2H3;(H,3,4)(H,5,6)/p-2.
What are the key properties of 4-(2-butan-2-ylsulfanylethyl)pyridine;oxalate?
4-(2-butan-2-ylsulfanylethyl)pyridine;oxalate has a molecular weight of 283.35 g/mol, XLogP of -0.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-butan-2-ylsulfanylethyl)pyridine;oxalate is sourced from PubChem (CID 21155167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).