6-methoxy-4-thia-1-azabicyclo[3.2.0]heptan-7-one

C6H9NO2S — CID 23330377

IUPAC6-methoxy-4-thia-1-azabicyclo[3.2.0]heptan-7-one
SMILESCOC1C(=O)N2CCSC12
InChIInChI=1S/C6H9NO2S/c1-9-4-5(8)7-2-3-10-6(4)7/h4,6H,2-3H2,1H3
InChIKeyAFVNJDAYJPDYEI-UHFFFAOYSA-N
MW159.21 g/mol
LogP-0.08
Rot. Bonds1

About 6-methoxy-4-thia-1-azabicyclo[3.2.0]heptan-7-one

6-methoxy-4-thia-1-azabicyclo[3.2.0]heptan-7-one (PubChem CID 23330377) has the molecular formula C6H9NO2S and a molecular weight of 159.21 g/mol. Its IUPAC name is 6-methoxy-4-thia-1-azabicyclo[3.2.0]heptan-7-one.

Molecular Properties

Compound Name6-methoxy-4-thia-1-azabicyclo[3.2.0]heptan-7-one
PubChem CID23330377
Molecular FormulaC6H9NO2S
Molecular Weight159.21 g/mol
Exact Mass159.04
IUPAC Name6-methoxy-4-thia-1-azabicyclo[3.2.0]heptan-7-one
SMILESCOC1C(=O)N2CCSC12
InChIInChI=1S/C6H9NO2S/c1-9-4-5(8)7-2-3-10-6(4)7/h4,6H,2-3H2,1H3
InChIKeyAFVNJDAYJPDYEI-UHFFFAOYSA-N
XLogP-0.08
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.21
LogP ≤ 5-0.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-4-thia-1-azabicyclo[3.2.0]heptan-7-one?
The IUPAC name of 6-methoxy-4-thia-1-azabicyclo[3.2.0]heptan-7-one (CID 23330377) is 6-methoxy-4-thia-1-azabicyclo[3.2.0]heptan-7-one.
What is the SMILES notation for 6-methoxy-4-thia-1-azabicyclo[3.2.0]heptan-7-one?
The canonical SMILES for 6-methoxy-4-thia-1-azabicyclo[3.2.0]heptan-7-one is COC1C(=O)N2CCSC12.
What is the InChIKey of 6-methoxy-4-thia-1-azabicyclo[3.2.0]heptan-7-one?
The InChIKey is AFVNJDAYJPDYEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO2S/c1-9-4-5(8)7-2-3-10-6(4)7/h4,6H,2-3H2,1H3.
What are the key properties of 6-methoxy-4-thia-1-azabicyclo[3.2.0]heptan-7-one?
6-methoxy-4-thia-1-azabicyclo[3.2.0]heptan-7-one has a molecular weight of 159.21 g/mol, XLogP of -0.08, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-4-thia-1-azabicyclo[3.2.0]heptan-7-one is sourced from PubChem (CID 23330377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).