2-(ethylamino)-2-methyl-6-pyrazin-2-ylsulfanylhexanoic acid

C13H21N3O2S — CID 63381488

IUPAC2-(ethylamino)-2-methyl-6-pyrazin-2-ylsulfanylhexanoic acid
SMILESCCNC(C)(CCCCSc1cnccn1)C(=O)O
InChIInChI=1S/C13H21N3O2S/c1-3-16-13(2,12(17)18)6-4-5-9-19-11-10-14-7-8-15-11/h7-8,10,16H,3-6,9H2,1-2H3,(H,17,18)
InChIKeyQEEBKHQVFXBKPA-UHFFFAOYSA-N
MW283.40 g/mol
LogP2.19
Rot. Bonds9

About 2-(ethylamino)-2-methyl-6-pyrazin-2-ylsulfanylhexanoic acid

2-(ethylamino)-2-methyl-6-pyrazin-2-ylsulfanylhexanoic acid (PubChem CID 63381488) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is 2-(ethylamino)-2-methyl-6-pyrazin-2-ylsulfanylhexanoic acid.

Molecular Properties

Compound Name2-(ethylamino)-2-methyl-6-pyrazin-2-ylsulfanylhexanoic acid
PubChem CID63381488
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC Name2-(ethylamino)-2-methyl-6-pyrazin-2-ylsulfanylhexanoic acid
SMILESCCNC(C)(CCCCSc1cnccn1)C(=O)O
InChIInChI=1S/C13H21N3O2S/c1-3-16-13(2,12(17)18)6-4-5-9-19-11-10-14-7-8-15-11/h7-8,10,16H,3-6,9H2,1-2H3,(H,17,18)
InChIKeyQEEBKHQVFXBKPA-UHFFFAOYSA-N
XLogP2.19
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(ethylamino)-2-methyl-6-pyrazin-2-ylsulfanylhexanoic acid?
The IUPAC name of 2-(ethylamino)-2-methyl-6-pyrazin-2-ylsulfanylhexanoic acid (CID 63381488) is 2-(ethylamino)-2-methyl-6-pyrazin-2-ylsulfanylhexanoic acid.
What is the SMILES notation for 2-(ethylamino)-2-methyl-6-pyrazin-2-ylsulfanylhexanoic acid?
The canonical SMILES for 2-(ethylamino)-2-methyl-6-pyrazin-2-ylsulfanylhexanoic acid is CCNC(C)(CCCCSc1cnccn1)C(=O)O.
What is the InChIKey of 2-(ethylamino)-2-methyl-6-pyrazin-2-ylsulfanylhexanoic acid?
The InChIKey is QEEBKHQVFXBKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-3-16-13(2,12(17)18)6-4-5-9-19-11-10-14-7-8-15-11/h7-8,10,16H,3-6,9H2,1-2H3,(H,17,18).
What are the key properties of 2-(ethylamino)-2-methyl-6-pyrazin-2-ylsulfanylhexanoic acid?
2-(ethylamino)-2-methyl-6-pyrazin-2-ylsulfanylhexanoic acid has a molecular weight of 283.40 g/mol, XLogP of 2.19, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylamino)-2-methyl-6-pyrazin-2-ylsulfanylhexanoic acid is sourced from PubChem (CID 63381488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).