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

C12H19N3O2S — CID 63381444

IUPAC2-methyl-2-(methylamino)-6-pyrazin-2-ylsulfanylhexanoic acid
SMILESCNC(C)(CCCCSc1cnccn1)C(=O)O
InChIInChI=1S/C12H19N3O2S/c1-12(13-2,11(16)17)5-3-4-8-18-10-9-14-6-7-15-10/h6-7,9,13H,3-5,8H2,1-2H3,(H,16,17)
InChIKeyWZPXVUIPUKWEGL-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.80
Rot. Bonds8

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

2-methyl-2-(methylamino)-6-pyrazin-2-ylsulfanylhexanoic acid (PubChem CID 63381444) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is 2-methyl-2-(methylamino)-6-pyrazin-2-ylsulfanylhexanoic acid.

Molecular Properties

Compound Name2-methyl-2-(methylamino)-6-pyrazin-2-ylsulfanylhexanoic acid
PubChem CID63381444
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Name2-methyl-2-(methylamino)-6-pyrazin-2-ylsulfanylhexanoic acid
SMILESCNC(C)(CCCCSc1cnccn1)C(=O)O
InChIInChI=1S/C12H19N3O2S/c1-12(13-2,11(16)17)5-3-4-8-18-10-9-14-6-7-15-10/h6-7,9,13H,3-5,8H2,1-2H3,(H,16,17)
InChIKeyWZPXVUIPUKWEGL-UHFFFAOYSA-N
XLogP1.80
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.80
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-methyl-2-(methylamino)-6-pyrazin-2-ylsulfanylhexanoic acid?
The IUPAC name of 2-methyl-2-(methylamino)-6-pyrazin-2-ylsulfanylhexanoic acid (CID 63381444) is 2-methyl-2-(methylamino)-6-pyrazin-2-ylsulfanylhexanoic acid.
What is the SMILES notation for 2-methyl-2-(methylamino)-6-pyrazin-2-ylsulfanylhexanoic acid?
The canonical SMILES for 2-methyl-2-(methylamino)-6-pyrazin-2-ylsulfanylhexanoic acid is CNC(C)(CCCCSc1cnccn1)C(=O)O.
What is the InChIKey of 2-methyl-2-(methylamino)-6-pyrazin-2-ylsulfanylhexanoic acid?
The InChIKey is WZPXVUIPUKWEGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-12(13-2,11(16)17)5-3-4-8-18-10-9-14-6-7-15-10/h6-7,9,13H,3-5,8H2,1-2H3,(H,16,17).
What are the key properties of 2-methyl-2-(methylamino)-6-pyrazin-2-ylsulfanylhexanoic acid?
2-methyl-2-(methylamino)-6-pyrazin-2-ylsulfanylhexanoic acid has a molecular weight of 269.37 g/mol, XLogP of 1.80, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(methylamino)-6-pyrazin-2-ylsulfanylhexanoic acid is sourced from PubChem (CID 63381444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).