[(6S)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl] acetate

C8H9NO5S — CID 18600664

IUPAC[(6S)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl] acetate
SMILESCC(=O)OC1=CN2C(=O)C[C@@H]2S(=O)(=O)C1
InChIInChI=1S/C8H9NO5S/c1-5(10)14-6-3-9-7(11)2-8(9)15(12,13)4-6/h3,8H,2,4H2,1H3/t8-/m0/s1
InChIKeyJLUNPGQJIQLMCB-QMMMGPOBSA-N
MW231.23 g/mol
LogP-0.62
Rot. Bonds1

About [(6S)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl] acetate

[(6S)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl] acetate (PubChem CID 18600664) has the molecular formula C8H9NO5S and a molecular weight of 231.23 g/mol. Its IUPAC name is [(6S)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl] acetate.

Molecular Properties

Compound Name[(6S)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl] acetate
PubChem CID18600664
Molecular FormulaC8H9NO5S
Molecular Weight231.23 g/mol
Exact Mass231.02
IUPAC Name[(6S)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl] acetate
SMILESCC(=O)OC1=CN2C(=O)C[C@@H]2S(=O)(=O)C1
InChIInChI=1S/C8H9NO5S/c1-5(10)14-6-3-9-7(11)2-8(9)15(12,13)4-6/h3,8H,2,4H2,1H3/t8-/m0/s1
InChIKeyJLUNPGQJIQLMCB-QMMMGPOBSA-N
XLogP-0.62
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.23
LogP ≤ 5-0.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(6S)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

[(6R)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate
CID 70487743
[(5S)-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]hept-2-en-3-yl] 5-oxopentanoate
CID 91313337
[(6S)-5,5,8-trioxo-2-(2-oxobutoxy)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate
CID 54402045
(6R)-3-[acetyloxy(chloro)methyl]-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54034868
(4-oxocyclohexen-1-yl) acetate
CID 175199899
tert-butyl 3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 67833811
(6R)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxamide
CID 139788316
[(6R,7S,8R)-8-methoxy-3-methyl-4-methylidene-9-oxo-1-azabicyclo[5.2.0]non-2-en-6-yl] acetate
CID 11184290
(6R)-4-(acetyloxymethyl)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 67921636
(3-oxocyclohexen-1-yl) acetate
CID 2755443
(5-acetyloxy-3,3-dimethylcyclohexa-1,4-dien-1-yl) acetate
CID 59051389
(6R)-3-acetyl-1-azabicyclo[4.2.0]oct-2-en-8-one
CID 67887569

Frequently Asked Questions

What is the IUPAC name of [(6S)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl] acetate?
The IUPAC name of [(6S)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl] acetate (CID 18600664) is [(6S)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl] acetate.
What is the SMILES notation for [(6S)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl] acetate?
The canonical SMILES for [(6S)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl] acetate is CC(=O)OC1=CN2C(=O)C[C@@H]2S(=O)(=O)C1.
What is the InChIKey of [(6S)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl] acetate?
The InChIKey is JLUNPGQJIQLMCB-QMMMGPOBSA-N. The full InChI is InChI=1S/C8H9NO5S/c1-5(10)14-6-3-9-7(11)2-8(9)15(12,13)4-6/h3,8H,2,4H2,1H3/t8-/m0/s1.
What are the key properties of [(6S)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl] acetate?
[(6S)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl] acetate has a molecular weight of 231.23 g/mol, XLogP of -0.62, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl] acetate is sourced from PubChem (CID 18600664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).