6-sulfanyloxy-1,6-diazabicyclo[3.2.1]octan-7-one

C6H10N2O2S — CID 90073616

IUPAC6-sulfanyloxy-1,6-diazabicyclo[3.2.1]octan-7-one
SMILESO=C1N2CCCC(C2)N1OS
InChIInChI=1S/C6H10N2O2S/c9-6-7-3-1-2-5(4-7)8(6)10-11/h5,11H,1-4H2
InChIKeyHBAVILBRXQECDM-UHFFFAOYSA-N
MW174.22 g/mol
LogP0.66
Rot. Bonds1

About 6-sulfanyloxy-1,6-diazabicyclo[3.2.1]octan-7-one

6-sulfanyloxy-1,6-diazabicyclo[3.2.1]octan-7-one (PubChem CID 90073616) has the molecular formula C6H10N2O2S and a molecular weight of 174.22 g/mol. Its IUPAC name is 6-sulfanyloxy-1,6-diazabicyclo[3.2.1]octan-7-one.

Molecular Properties

Compound Name6-sulfanyloxy-1,6-diazabicyclo[3.2.1]octan-7-one
PubChem CID90073616
Molecular FormulaC6H10N2O2S
Molecular Weight174.22 g/mol
Exact Mass174.05
IUPAC Name6-sulfanyloxy-1,6-diazabicyclo[3.2.1]octan-7-one
SMILESO=C1N2CCCC(C2)N1OS
InChIInChI=1S/C6H10N2O2S/c9-6-7-3-1-2-5(4-7)8(6)10-11/h5,11H,1-4H2
InChIKeyHBAVILBRXQECDM-UHFFFAOYSA-N
XLogP0.66
TPSA32.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.22
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-sulfanyloxy-1,6-diazabicyclo[3.2.1]octan-7-one?
The IUPAC name of 6-sulfanyloxy-1,6-diazabicyclo[3.2.1]octan-7-one (CID 90073616) is 6-sulfanyloxy-1,6-diazabicyclo[3.2.1]octan-7-one.
What is the SMILES notation for 6-sulfanyloxy-1,6-diazabicyclo[3.2.1]octan-7-one?
The canonical SMILES for 6-sulfanyloxy-1,6-diazabicyclo[3.2.1]octan-7-one is O=C1N2CCCC(C2)N1OS.
What is the InChIKey of 6-sulfanyloxy-1,6-diazabicyclo[3.2.1]octan-7-one?
The InChIKey is HBAVILBRXQECDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2O2S/c9-6-7-3-1-2-5(4-7)8(6)10-11/h5,11H,1-4H2.
What are the key properties of 6-sulfanyloxy-1,6-diazabicyclo[3.2.1]octan-7-one?
6-sulfanyloxy-1,6-diazabicyclo[3.2.1]octan-7-one has a molecular weight of 174.22 g/mol, XLogP of 0.66, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-sulfanyloxy-1,6-diazabicyclo[3.2.1]octan-7-one is sourced from PubChem (CID 90073616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).