4-amino-4-(6-ethylpyrazin-2-yl)-2-methylbutane-1-sulfinate

C11H18N3O2S- — CID 57069890

IUPAC4-amino-4-(6-ethylpyrazin-2-yl)-2-methylbutane-1-sulfinate
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)/p-1
InChIKeyGSSNSSISJDMMBE-UHFFFAOYSA-M
MW256.35 g/mol
LogP0.94
Rot. Bonds6

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

4-amino-4-(6-ethylpyrazin-2-yl)-2-methylbutane-1-sulfinate (PubChem CID 57069890) has the molecular formula C11H18N3O2S- and a molecular weight of 256.35 g/mol. Its IUPAC name is 4-amino-4-(6-ethylpyrazin-2-yl)-2-methylbutane-1-sulfinate.

Molecular Properties

Compound Name4-amino-4-(6-ethylpyrazin-2-yl)-2-methylbutane-1-sulfinate
PubChem CID57069890
Molecular FormulaC11H18N3O2S-
Molecular Weight256.35 g/mol
Exact Mass256.11
IUPAC Name4-amino-4-(6-ethylpyrazin-2-yl)-2-methylbutane-1-sulfinate
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)/p-1
InChIKeyGSSNSSISJDMMBE-UHFFFAOYSA-M
XLogP0.94
TPSA91.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 50.94
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-4-(6-ethylpyrazin-2-yl)-2-methylbutane-1-sulfinate?
The IUPAC name of 4-amino-4-(6-ethylpyrazin-2-yl)-2-methylbutane-1-sulfinate (CID 57069890) is 4-amino-4-(6-ethylpyrazin-2-yl)-2-methylbutane-1-sulfinate.
What is the SMILES notation for 4-amino-4-(6-ethylpyrazin-2-yl)-2-methylbutane-1-sulfinate?
The canonical SMILES for 4-amino-4-(6-ethylpyrazin-2-yl)-2-methylbutane-1-sulfinate 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-sulfinate?
The InChIKey is GSSNSSISJDMMBE-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 4-amino-4-(6-ethylpyrazin-2-yl)-2-methylbutane-1-sulfinate?
4-amino-4-(6-ethylpyrazin-2-yl)-2-methylbutane-1-sulfinate has a molecular weight of 256.35 g/mol, XLogP of 0.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-(6-ethylpyrazin-2-yl)-2-methylbutane-1-sulfinate is sourced from PubChem (CID 57069890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).