4-amino-4-(6-ethylpyrazin-2-yl)-2-methylbutane-1-sulfinic acid

C11H19N3O2S — CID 57069891

IUPAC4-amino-4-(6-ethylpyrazin-2-yl)-2-methylbutane-1-sulfinic acid
SMILESCCc1cncc(C(N)CC(C)CS(=O)O)n1
InChIInChI=1S/C11H19N3O2S/c1-3-9-5-13-6-11(14-9)10(12)4-8(2)7-17(15)16/h5-6,8,10H,3-4,7,12H2,1-2H3,(H,15,16)
InChIKeyGSSNSSISJDMMBE-UHFFFAOYSA-N
MW257.36 g/mol
LogP1.29
Rot. Bonds6

About 4-amino-4-(6-ethylpyrazin-2-yl)-2-methylbutane-1-sulfinic acid

4-amino-4-(6-ethylpyrazin-2-yl)-2-methylbutane-1-sulfinic acid (PubChem CID 57069891) has the molecular formula C11H19N3O2S and a molecular weight of 257.36 g/mol. Its IUPAC name is 4-amino-4-(6-ethylpyrazin-2-yl)-2-methylbutane-1-sulfinic acid.

Molecular Properties

Compound Name4-amino-4-(6-ethylpyrazin-2-yl)-2-methylbutane-1-sulfinic acid
PubChem CID57069891
Molecular FormulaC11H19N3O2S
Molecular Weight257.36 g/mol
Exact Mass257.12
IUPAC Name4-amino-4-(6-ethylpyrazin-2-yl)-2-methylbutane-1-sulfinic acid
SMILESCCc1cncc(C(N)CC(C)CS(=O)O)n1
InChIInChI=1S/C11H19N3O2S/c1-3-9-5-13-6-11(14-9)10(12)4-8(2)7-17(15)16/h5-6,8,10H,3-4,7,12H2,1-2H3,(H,15,16)
InChIKeyGSSNSSISJDMMBE-UHFFFAOYSA-N
XLogP1.29
TPSA89.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-4-(6-ethylpyrazin-2-yl)-2-methylbutane-1-sulfinic acid?
The IUPAC name of 4-amino-4-(6-ethylpyrazin-2-yl)-2-methylbutane-1-sulfinic acid (CID 57069891) is 4-amino-4-(6-ethylpyrazin-2-yl)-2-methylbutane-1-sulfinic acid.
What is the SMILES notation for 4-amino-4-(6-ethylpyrazin-2-yl)-2-methylbutane-1-sulfinic acid?
The canonical SMILES for 4-amino-4-(6-ethylpyrazin-2-yl)-2-methylbutane-1-sulfinic acid is CCc1cncc(C(N)CC(C)CS(=O)O)n1.
What is the InChIKey of 4-amino-4-(6-ethylpyrazin-2-yl)-2-methylbutane-1-sulfinic acid?
The InChIKey is GSSNSSISJDMMBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2S/c1-3-9-5-13-6-11(14-9)10(12)4-8(2)7-17(15)16/h5-6,8,10H,3-4,7,12H2,1-2H3,(H,15,16).
What are the key properties of 4-amino-4-(6-ethylpyrazin-2-yl)-2-methylbutane-1-sulfinic acid?
4-amino-4-(6-ethylpyrazin-2-yl)-2-methylbutane-1-sulfinic acid has a molecular weight of 257.36 g/mol, XLogP of 1.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-(6-ethylpyrazin-2-yl)-2-methylbutane-1-sulfinic acid is sourced from PubChem (CID 57069891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).