4-amino-2-methyl-4-pyrazin-2-ylbutane-1-sulfinate

C9H14N3O2S- — CID 57253806

IUPAC4-amino-2-methyl-4-pyrazin-2-ylbutane-1-sulfinate
SMILESCC(CC(N)c1cnccn1)CS(=O)[O-]
InChIInChI=1S/C9H15N3O2S/c1-7(6-15(13)14)4-8(10)9-5-11-2-3-12-9/h2-3,5,7-8H,4,6,10H2,1H3,(H,13,14)/p-1
InChIKeyBGASJRGSJAYCPH-UHFFFAOYSA-M
MW228.30 g/mol
LogP0.38
Rot. Bonds5

About 4-amino-2-methyl-4-pyrazin-2-ylbutane-1-sulfinate

4-amino-2-methyl-4-pyrazin-2-ylbutane-1-sulfinate (PubChem CID 57253806) has the molecular formula C9H14N3O2S- and a molecular weight of 228.30 g/mol. Its IUPAC name is 4-amino-2-methyl-4-pyrazin-2-ylbutane-1-sulfinate.

Molecular Properties

Compound Name4-amino-2-methyl-4-pyrazin-2-ylbutane-1-sulfinate
PubChem CID57253806
Molecular FormulaC9H14N3O2S-
Molecular Weight228.30 g/mol
Exact Mass228.08
IUPAC Name4-amino-2-methyl-4-pyrazin-2-ylbutane-1-sulfinate
SMILESCC(CC(N)c1cnccn1)CS(=O)[O-]
InChIInChI=1S/C9H15N3O2S/c1-7(6-15(13)14)4-8(10)9-5-11-2-3-12-9/h2-3,5,7-8H,4,6,10H2,1H3,(H,13,14)/p-1
InChIKeyBGASJRGSJAYCPH-UHFFFAOYSA-M
XLogP0.38
TPSA91.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-methyl-4-pyrazin-2-ylbutane-1-sulfinate?
The IUPAC name of 4-amino-2-methyl-4-pyrazin-2-ylbutane-1-sulfinate (CID 57253806) is 4-amino-2-methyl-4-pyrazin-2-ylbutane-1-sulfinate.
What is the SMILES notation for 4-amino-2-methyl-4-pyrazin-2-ylbutane-1-sulfinate?
The canonical SMILES for 4-amino-2-methyl-4-pyrazin-2-ylbutane-1-sulfinate is CC(CC(N)c1cnccn1)CS(=O)[O-].
What is the InChIKey of 4-amino-2-methyl-4-pyrazin-2-ylbutane-1-sulfinate?
The InChIKey is BGASJRGSJAYCPH-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H15N3O2S/c1-7(6-15(13)14)4-8(10)9-5-11-2-3-12-9/h2-3,5,7-8H,4,6,10H2,1H3,(H,13,14)/p-1.
What are the key properties of 4-amino-2-methyl-4-pyrazin-2-ylbutane-1-sulfinate?
4-amino-2-methyl-4-pyrazin-2-ylbutane-1-sulfinate has a molecular weight of 228.30 g/mol, XLogP of 0.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-methyl-4-pyrazin-2-ylbutane-1-sulfinate is sourced from PubChem (CID 57253806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).