(6S)-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid

C8H9NO3S — CID 54161959

IUPAC(6S)-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid
SMILESCC1S[C@H]2CC(=O)N2C=C1C(=O)O
InChIInChI=1S/C8H9NO3S/c1-4-5(8(11)12)3-9-6(10)2-7(9)13-4/h3-4,7H,2H2,1H3,(H,11,12)/t4?,7-/m0/s1
InChIKeyOPAPQKMYGCWINZ-DRGSQQHPSA-N
MW199.23 g/mol
LogP0.65
Rot. Bonds1

About (6S)-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid

(6S)-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid (PubChem CID 54161959) has the molecular formula C8H9NO3S and a molecular weight of 199.23 g/mol. Its IUPAC name is (6S)-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid.

Molecular Properties

Compound Name(6S)-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid
PubChem CID54161959
Molecular FormulaC8H9NO3S
Molecular Weight199.23 g/mol
Exact Mass199.03
IUPAC Name(6S)-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid
SMILESCC1S[C@H]2CC(=O)N2C=C1C(=O)O
InChIInChI=1S/C8H9NO3S/c1-4-5(8(11)12)3-9-6(10)2-7(9)13-4/h3-4,7H,2H2,1H3,(H,11,12)/t4?,7-/m0/s1
InChIKeyOPAPQKMYGCWINZ-DRGSQQHPSA-N
XLogP0.65
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.23
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6S)-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid?
The IUPAC name of (6S)-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid (CID 54161959) is (6S)-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid.
What is the SMILES notation for (6S)-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid?
The canonical SMILES for (6S)-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid is CC1S[C@H]2CC(=O)N2C=C1C(=O)O.
What is the InChIKey of (6S)-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid?
The InChIKey is OPAPQKMYGCWINZ-DRGSQQHPSA-N. The full InChI is InChI=1S/C8H9NO3S/c1-4-5(8(11)12)3-9-6(10)2-7(9)13-4/h3-4,7H,2H2,1H3,(H,11,12)/t4?,7-/m0/s1.
What are the key properties of (6S)-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid?
(6S)-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid has a molecular weight of 199.23 g/mol, XLogP of 0.65, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid is sourced from PubChem (CID 54161959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).