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

C8H10INO3S — CID 70397620

IUPAC(6R)-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;hydroiodide
SMILESCC1S[C@@H]2CC(=O)N2C=C1C(=O)O.I
InChIInChI=1S/C8H9NO3S.HI/c1-4-5(8(11)12)3-9-6(10)2-7(9)13-4;/h3-4,7H,2H2,1H3,(H,11,12);1H/t4?,7-;/m1./s1
InChIKeyUXWMZAKNXDFZFT-GUNDQUCTSA-N
MW327.14 g/mol
LogP1.27
Rot. Bonds1

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

(6R)-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;hydroiodide (PubChem CID 70397620) has the molecular formula C8H10INO3S and a molecular weight of 327.14 g/mol. Its IUPAC name is (6R)-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;hydroiodide.

Molecular Properties

Compound Name(6R)-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;hydroiodide
PubChem CID70397620
Molecular FormulaC8H10INO3S
Molecular Weight327.14 g/mol
Exact Mass326.94
IUPAC Name(6R)-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;hydroiodide
SMILESCC1S[C@@H]2CC(=O)N2C=C1C(=O)O.I
InChIInChI=1S/C8H9NO3S.HI/c1-4-5(8(11)12)3-9-6(10)2-7(9)13-4;/h3-4,7H,2H2,1H3,(H,11,12);1H/t4?,7-;/m1./s1
InChIKeyUXWMZAKNXDFZFT-GUNDQUCTSA-N
XLogP1.27
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.14
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6R)-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;hydroiodide?
The IUPAC name of (6R)-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;hydroiodide (CID 70397620) is (6R)-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;hydroiodide.
What is the SMILES notation for (6R)-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;hydroiodide?
The canonical SMILES for (6R)-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;hydroiodide is CC1S[C@@H]2CC(=O)N2C=C1C(=O)O.I.
What is the InChIKey of (6R)-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;hydroiodide?
The InChIKey is UXWMZAKNXDFZFT-GUNDQUCTSA-N. The full InChI is InChI=1S/C8H9NO3S.HI/c1-4-5(8(11)12)3-9-6(10)2-7(9)13-4;/h3-4,7H,2H2,1H3,(H,11,12);1H/t4?,7-;/m1./s1.
What are the key properties of (6R)-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;hydroiodide?
(6R)-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;hydroiodide has a molecular weight of 327.14 g/mol, XLogP of 1.27, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;hydroiodide is sourced from PubChem (CID 70397620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).