1-pyrazin-2-ylbutane-2-sulfinate

C8H11N2O2S- — CID 57048759

IUPAC1-pyrazin-2-ylbutane-2-sulfinate
SMILESCCC(Cc1cnccn1)S(=O)[O-]
InChIInChI=1S/C8H12N2O2S/c1-2-8(13(11)12)5-7-6-9-3-4-10-7/h3-4,6,8H,2,5H2,1H3,(H,11,12)/p-1
InChIKeyVWMQWKACKHXOFN-UHFFFAOYSA-M
MW199.25 g/mol
LogP0.68
Rot. Bonds4

About 1-pyrazin-2-ylbutane-2-sulfinate

1-pyrazin-2-ylbutane-2-sulfinate (PubChem CID 57048759) has the molecular formula C8H11N2O2S- and a molecular weight of 199.25 g/mol. Its IUPAC name is 1-pyrazin-2-ylbutane-2-sulfinate.

Molecular Properties

Compound Name1-pyrazin-2-ylbutane-2-sulfinate
PubChem CID57048759
Molecular FormulaC8H11N2O2S-
Molecular Weight199.25 g/mol
Exact Mass199.05
IUPAC Name1-pyrazin-2-ylbutane-2-sulfinate
SMILESCCC(Cc1cnccn1)S(=O)[O-]
InChIInChI=1S/C8H12N2O2S/c1-2-8(13(11)12)5-7-6-9-3-4-10-7/h3-4,6,8H,2,5H2,1H3,(H,11,12)/p-1
InChIKeyVWMQWKACKHXOFN-UHFFFAOYSA-M
XLogP0.68
TPSA65.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 50.68
H-Bond Donors ≤ 50
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 1-pyrazin-2-ylbutane-2-sulfinate?
The IUPAC name of 1-pyrazin-2-ylbutane-2-sulfinate (CID 57048759) is 1-pyrazin-2-ylbutane-2-sulfinate.
What is the SMILES notation for 1-pyrazin-2-ylbutane-2-sulfinate?
The canonical SMILES for 1-pyrazin-2-ylbutane-2-sulfinate is CCC(Cc1cnccn1)S(=O)[O-].
What is the InChIKey of 1-pyrazin-2-ylbutane-2-sulfinate?
The InChIKey is VWMQWKACKHXOFN-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H12N2O2S/c1-2-8(13(11)12)5-7-6-9-3-4-10-7/h3-4,6,8H,2,5H2,1H3,(H,11,12)/p-1.
What are the key properties of 1-pyrazin-2-ylbutane-2-sulfinate?
1-pyrazin-2-ylbutane-2-sulfinate has a molecular weight of 199.25 g/mol, XLogP of 0.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrazin-2-ylbutane-2-sulfinate is sourced from PubChem (CID 57048759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).