8-azabicyclo[3.2.1]octane-3-sulfinate

C7H12NO2S- — CID 67373054

IUPAC8-azabicyclo[3.2.1]octane-3-sulfinate
SMILESO=S([O-])C1CC2CCC(C1)N2
InChIInChI=1S/C7H13NO2S/c9-11(10)7-3-5-1-2-6(4-7)8-5/h5-8H,1-4H2,(H,9,10)/p-1
InChIKeyRJQXVMZNMKLSHQ-UHFFFAOYSA-M
MW174.24 g/mol
LogP0.15
Rot. Bonds1

About 8-azabicyclo[3.2.1]octane-3-sulfinate

8-azabicyclo[3.2.1]octane-3-sulfinate (PubChem CID 67373054) has the molecular formula C7H12NO2S- and a molecular weight of 174.24 g/mol. Its IUPAC name is 8-azabicyclo[3.2.1]octane-3-sulfinate.

Molecular Properties

Compound Name8-azabicyclo[3.2.1]octane-3-sulfinate
PubChem CID67373054
Molecular FormulaC7H12NO2S-
Molecular Weight174.24 g/mol
Exact Mass174.06
IUPAC Name8-azabicyclo[3.2.1]octane-3-sulfinate
SMILESO=S([O-])C1CC2CCC(C1)N2
InChIInChI=1S/C7H13NO2S/c9-11(10)7-3-5-1-2-6(4-7)8-5/h5-8H,1-4H2,(H,9,10)/p-1
InChIKeyRJQXVMZNMKLSHQ-UHFFFAOYSA-M
XLogP0.15
TPSA52.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-Sulfonyl-8-azabicyclo(3,2,1)octane
CID 87375160
3-[(2R,4R)-4-fluoropyrrolidin-2-yl]propane-1-sulfinate
CID 117939338
3-(4-Fluoropyrrolidin-2-yl)propane-1-sulfinate
CID 123180285
2-(Piperidin-2-yl)ethane-1-sulfonyl chloride
CID 134927621
3-Methanesulfonyl-8-azabicyclo[3.2.1]octane
CID 71778260
2-Pyrrolidin-2-ylethanesulfinate
CID 57096547
3-Thia-8-azabicyclo[3.2.1]octane 3,3-dioxide
CID 102218590
Pyrrolidin-2-ylmethanesulfinate
CID 115071107
Piperidin-2-ylmethanesulfinate
CID 115071136
8-Azabicyclo[3.2.1]octane-3-thiol
CID 124172091
(1S,5R)-8-azabicyclo[3.2.1]octane-3-thiol
CID 124172092
(1S,5R)-8-azabicyclo[3.2.1]octane-3-sulfonamide
CID 137402448

Frequently Asked Questions

What is the IUPAC name of 8-azabicyclo[3.2.1]octane-3-sulfinate?
The IUPAC name of 8-azabicyclo[3.2.1]octane-3-sulfinate (CID 67373054) is 8-azabicyclo[3.2.1]octane-3-sulfinate.
What is the SMILES notation for 8-azabicyclo[3.2.1]octane-3-sulfinate?
The canonical SMILES for 8-azabicyclo[3.2.1]octane-3-sulfinate is O=S([O-])C1CC2CCC(C1)N2.
What is the InChIKey of 8-azabicyclo[3.2.1]octane-3-sulfinate?
The InChIKey is RJQXVMZNMKLSHQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H13NO2S/c9-11(10)7-3-5-1-2-6(4-7)8-5/h5-8H,1-4H2,(H,9,10)/p-1.
What are the key properties of 8-azabicyclo[3.2.1]octane-3-sulfinate?
8-azabicyclo[3.2.1]octane-3-sulfinate has a molecular weight of 174.24 g/mol, XLogP of 0.15, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-azabicyclo[3.2.1]octane-3-sulfinate is sourced from PubChem (CID 67373054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).