[(3S,6S)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octan-3-yl] acetate

C9H13NO3S — CID 57251373

IUPAC[(3S,6S)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octan-3-yl] acetate
SMILESCC(=O)O[C@]1(C)CS[C@H]2CC(=O)N2C1
InChIInChI=1S/C9H13NO3S/c1-6(11)13-9(2)4-10-7(12)3-8(10)14-5-9/h8H,3-5H2,1-2H3/t8-,9-/m0/s1
InChIKeyTZRPQEJSUPIXJB-IUCAKERBSA-N
MW215.27 g/mol
LogP0.61
Rot. Bonds1

About [(3S,6S)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octan-3-yl] acetate

[(3S,6S)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octan-3-yl] acetate (PubChem CID 57251373) has the molecular formula C9H13NO3S and a molecular weight of 215.27 g/mol. Its IUPAC name is [(3S,6S)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octan-3-yl] acetate.

Molecular Properties

Compound Name[(3S,6S)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octan-3-yl] acetate
PubChem CID57251373
Molecular FormulaC9H13NO3S
Molecular Weight215.27 g/mol
Exact Mass215.06
IUPAC Name[(3S,6S)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octan-3-yl] acetate
SMILESCC(=O)O[C@]1(C)CS[C@H]2CC(=O)N2C1
InChIInChI=1S/C9H13NO3S/c1-6(11)13-9(2)4-10-7(12)3-8(10)14-5-9/h8H,3-5H2,1-2H3/t8-,9-/m0/s1
InChIKeyTZRPQEJSUPIXJB-IUCAKERBSA-N
XLogP0.61
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.27
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3S,6S)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octan-3-yl] acetate?
The IUPAC name of [(3S,6S)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octan-3-yl] acetate (CID 57251373) is [(3S,6S)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octan-3-yl] acetate.
What is the SMILES notation for [(3S,6S)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octan-3-yl] acetate?
The canonical SMILES for [(3S,6S)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octan-3-yl] acetate is CC(=O)O[C@]1(C)CS[C@H]2CC(=O)N2C1.
What is the InChIKey of [(3S,6S)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octan-3-yl] acetate?
The InChIKey is TZRPQEJSUPIXJB-IUCAKERBSA-N. The full InChI is InChI=1S/C9H13NO3S/c1-6(11)13-9(2)4-10-7(12)3-8(10)14-5-9/h8H,3-5H2,1-2H3/t8-,9-/m0/s1.
What are the key properties of [(3S,6S)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octan-3-yl] acetate?
[(3S,6S)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octan-3-yl] acetate has a molecular weight of 215.27 g/mol, XLogP of 0.61, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6S)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octan-3-yl] acetate is sourced from PubChem (CID 57251373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).