2-(7-azabicyclo[2.2.1]heptan-7-yl)ethanesulfinate

C8H14NO2S- — CID 68950705

IUPAC2-(7-azabicyclo[2.2.1]heptan-7-yl)ethanesulfinate
SMILESO=S([O-])CCN1C2CCC1CC2
InChIInChI=1S/C8H15NO2S/c10-12(11)6-5-9-7-1-2-8(9)4-3-7/h7-8H,1-6H2,(H,10,11)/p-1
InChIKeyJCNPALJSSWGBEE-UHFFFAOYSA-M
MW188.27 g/mol
LogP0.49
Rot. Bonds3

About 2-(7-azabicyclo[2.2.1]heptan-7-yl)ethanesulfinate

2-(7-azabicyclo[2.2.1]heptan-7-yl)ethanesulfinate (PubChem CID 68950705) has the molecular formula C8H14NO2S- and a molecular weight of 188.27 g/mol. Its IUPAC name is 2-(7-azabicyclo[2.2.1]heptan-7-yl)ethanesulfinate.

Molecular Properties

Compound Name2-(7-azabicyclo[2.2.1]heptan-7-yl)ethanesulfinate
PubChem CID68950705
Molecular FormulaC8H14NO2S-
Molecular Weight188.27 g/mol
Exact Mass188.08
IUPAC Name2-(7-azabicyclo[2.2.1]heptan-7-yl)ethanesulfinate
SMILESO=S([O-])CCN1C2CCC1CC2
InChIInChI=1S/C8H15NO2S/c10-12(11)6-5-9-7-1-2-8(9)4-3-7/h7-8H,1-6H2,(H,10,11)/p-1
InChIKeyJCNPALJSSWGBEE-UHFFFAOYSA-M
XLogP0.49
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-(7-azabicyclo[2.2.1]heptan-7-yl)ethanesulfinate?
The IUPAC name of 2-(7-azabicyclo[2.2.1]heptan-7-yl)ethanesulfinate (CID 68950705) is 2-(7-azabicyclo[2.2.1]heptan-7-yl)ethanesulfinate.
What is the SMILES notation for 2-(7-azabicyclo[2.2.1]heptan-7-yl)ethanesulfinate?
The canonical SMILES for 2-(7-azabicyclo[2.2.1]heptan-7-yl)ethanesulfinate is O=S([O-])CCN1C2CCC1CC2.
What is the InChIKey of 2-(7-azabicyclo[2.2.1]heptan-7-yl)ethanesulfinate?
The InChIKey is JCNPALJSSWGBEE-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H15NO2S/c10-12(11)6-5-9-7-1-2-8(9)4-3-7/h7-8H,1-6H2,(H,10,11)/p-1.
What are the key properties of 2-(7-azabicyclo[2.2.1]heptan-7-yl)ethanesulfinate?
2-(7-azabicyclo[2.2.1]heptan-7-yl)ethanesulfinate has a molecular weight of 188.27 g/mol, XLogP of 0.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-azabicyclo[2.2.1]heptan-7-yl)ethanesulfinate is sourced from PubChem (CID 68950705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).