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

C9H11NO5S — CID 70487743

IUPAC[(6R)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate
SMILESCC(=O)OCC1=CN2C(=O)C[C@H]2S(=O)(=O)C1
InChIInChI=1S/C9H11NO5S/c1-6(11)15-4-7-3-10-8(12)2-9(10)16(13,14)5-7/h3,9H,2,4-5H2,1H3/t9-/m1/s1
InChIKeySMUADYMRSLSIHX-SECBINFHSA-N
MW245.26 g/mol
LogP-0.58
Rot. Bonds2

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

[(6R)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate (PubChem CID 70487743) has the molecular formula C9H11NO5S and a molecular weight of 245.26 g/mol. Its IUPAC name is [(6R)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate.

Molecular Properties

Compound Name[(6R)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate
PubChem CID70487743
Molecular FormulaC9H11NO5S
Molecular Weight245.26 g/mol
Exact Mass245.04
IUPAC Name[(6R)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate
SMILESCC(=O)OCC1=CN2C(=O)C[C@H]2S(=O)(=O)C1
InChIInChI=1S/C9H11NO5S/c1-6(11)15-4-7-3-10-8(12)2-9(10)16(13,14)5-7/h3,9H,2,4-5H2,1H3/t9-/m1/s1
InChIKeySMUADYMRSLSIHX-SECBINFHSA-N
XLogP-0.58
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.26
LogP ≤ 5-0.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(6R)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate?
The IUPAC name of [(6R)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate (CID 70487743) is [(6R)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate.
What is the SMILES notation for [(6R)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate?
The canonical SMILES for [(6R)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate is CC(=O)OCC1=CN2C(=O)C[C@H]2S(=O)(=O)C1.
What is the InChIKey of [(6R)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate?
The InChIKey is SMUADYMRSLSIHX-SECBINFHSA-N. The full InChI is InChI=1S/C9H11NO5S/c1-6(11)15-4-7-3-10-8(12)2-9(10)16(13,14)5-7/h3,9H,2,4-5H2,1H3/t9-/m1/s1.
What are the key properties of [(6R)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate?
[(6R)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate has a molecular weight of 245.26 g/mol, XLogP of -0.58, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate is sourced from PubChem (CID 70487743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).