2-(disulfanyl)-2-azabicyclo[2.2.1]heptane

C6H11NS2 — CID 147598445

IUPAC2-(disulfanyl)-2-azabicyclo[2.2.1]heptane
SMILESSSN1CC2CCC1C2
InChIInChI=1S/C6H11NS2/c8-9-7-4-5-1-2-6(7)3-5/h5-6,8H,1-4H2
InChIKeyFZQSNHGCBQTVHD-UHFFFAOYSA-N
MW161.29 g/mol
LogP1.96
Rot. Bonds1

About 2-(disulfanyl)-2-azabicyclo[2.2.1]heptane

2-(disulfanyl)-2-azabicyclo[2.2.1]heptane (PubChem CID 147598445) has the molecular formula C6H11NS2 and a molecular weight of 161.29 g/mol. Its IUPAC name is 2-(disulfanyl)-2-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-(disulfanyl)-2-azabicyclo[2.2.1]heptane
PubChem CID147598445
Molecular FormulaC6H11NS2
Molecular Weight161.29 g/mol
Exact Mass161.03
IUPAC Name2-(disulfanyl)-2-azabicyclo[2.2.1]heptane
SMILESSSN1CC2CCC1C2
InChIInChI=1S/C6H11NS2/c8-9-7-4-5-1-2-6(7)3-5/h5-6,8H,1-4H2
InChIKeyFZQSNHGCBQTVHD-UHFFFAOYSA-N
XLogP1.96
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.29
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_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 2-(disulfanyl)-2-azabicyclo[2.2.1]heptane?
The IUPAC name of 2-(disulfanyl)-2-azabicyclo[2.2.1]heptane (CID 147598445) is 2-(disulfanyl)-2-azabicyclo[2.2.1]heptane.
What is the SMILES notation for 2-(disulfanyl)-2-azabicyclo[2.2.1]heptane?
The canonical SMILES for 2-(disulfanyl)-2-azabicyclo[2.2.1]heptane is SSN1CC2CCC1C2.
What is the InChIKey of 2-(disulfanyl)-2-azabicyclo[2.2.1]heptane?
The InChIKey is FZQSNHGCBQTVHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NS2/c8-9-7-4-5-1-2-6(7)3-5/h5-6,8H,1-4H2.
What are the key properties of 2-(disulfanyl)-2-azabicyclo[2.2.1]heptane?
2-(disulfanyl)-2-azabicyclo[2.2.1]heptane has a molecular weight of 161.29 g/mol, XLogP of 1.96, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(disulfanyl)-2-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 147598445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).