7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid

C8H11NO3S — CID 71016765

IUPAC7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid
SMILESCC1C(=O)N2C(C(=O)O)CCSC12
InChIInChI=1S/C8H11NO3S/c1-4-6(10)9-5(8(11)12)2-3-13-7(4)9/h4-5,7H,2-3H2,1H3,(H,11,12)
InChIKeyCCHMMANQMUMBML-UHFFFAOYSA-N
MW201.25 g/mol
LogP0.38
Rot. Bonds1

About 7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid

7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid (PubChem CID 71016765) has the molecular formula C8H11NO3S and a molecular weight of 201.25 g/mol. Its IUPAC name is 7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid.

Molecular Properties

Compound Name7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid
PubChem CID71016765
Molecular FormulaC8H11NO3S
Molecular Weight201.25 g/mol
Exact Mass201.05
IUPAC Name7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid
SMILESCC1C(=O)N2C(C(=O)O)CCSC12
InChIInChI=1S/C8H11NO3S/c1-4-6(10)9-5(8(11)12)2-3-13-7(4)9/h4-5,7H,2-3H2,1H3,(H,11,12)
InChIKeyCCHMMANQMUMBML-UHFFFAOYSA-N
XLogP0.38
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.25
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid?
The IUPAC name of 7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid (CID 71016765) is 7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid.
What is the SMILES notation for 7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid?
The canonical SMILES for 7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid is CC1C(=O)N2C(C(=O)O)CCSC12.
What is the InChIKey of 7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid?
The InChIKey is CCHMMANQMUMBML-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3S/c1-4-6(10)9-5(8(11)12)2-3-13-7(4)9/h4-5,7H,2-3H2,1H3,(H,11,12).
What are the key properties of 7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid?
7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid has a molecular weight of 201.25 g/mol, XLogP of 0.38, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid is sourced from PubChem (CID 71016765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).