7-thia-8-azabicyclo[4.2.0]octane

C6H11NS — CID 170004830

IUPAC7-thia-8-azabicyclo[4.2.0]octane
SMILESC1CCC2SNC2C1
InChIInChI=1S/C6H11NS/c1-2-4-6-5(3-1)7-8-6/h5-7H,1-4H2
InChIKeyANTUGLRNUSBFNW-UHFFFAOYSA-N
MW129.23 g/mol
LogP1.55
Rot. Bonds

About 7-thia-8-azabicyclo[4.2.0]octane

7-thia-8-azabicyclo[4.2.0]octane (PubChem CID 170004830) has the molecular formula C6H11NS and a molecular weight of 129.23 g/mol. Its IUPAC name is 7-thia-8-azabicyclo[4.2.0]octane.

Molecular Properties

Compound Name7-thia-8-azabicyclo[4.2.0]octane
PubChem CID170004830
Molecular FormulaC6H11NS
Molecular Weight129.23 g/mol
Exact Mass129.06
IUPAC Name7-thia-8-azabicyclo[4.2.0]octane
SMILESC1CCC2SNC2C1
InChIInChI=1S/C6H11NS/c1-2-4-6-5(3-1)7-8-6/h5-7H,1-4H2
InChIKeyANTUGLRNUSBFNW-UHFFFAOYSA-N
XLogP1.55
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.23
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-thia-8-azabicyclo[4.2.0]octane?
The IUPAC name of 7-thia-8-azabicyclo[4.2.0]octane (CID 170004830) is 7-thia-8-azabicyclo[4.2.0]octane.
What is the SMILES notation for 7-thia-8-azabicyclo[4.2.0]octane?
The canonical SMILES for 7-thia-8-azabicyclo[4.2.0]octane is C1CCC2SNC2C1.
What is the InChIKey of 7-thia-8-azabicyclo[4.2.0]octane?
The InChIKey is ANTUGLRNUSBFNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NS/c1-2-4-6-5(3-1)7-8-6/h5-7H,1-4H2.
What are the key properties of 7-thia-8-azabicyclo[4.2.0]octane?
7-thia-8-azabicyclo[4.2.0]octane has a molecular weight of 129.23 g/mol, XLogP of 1.55, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-thia-8-azabicyclo[4.2.0]octane is sourced from PubChem (CID 170004830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).