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

C8H10ClNO3S — CID 70388585

IUPAC(6R)-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;hydrochloride
SMILESCC1S[C@@H]2CC(=O)N2C=C1C(=O)O.Cl
InChIInChI=1S/C8H9NO3S.ClH/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
InChIKeyUJDHKAMOZGFUSX-GUNDQUCTSA-N
MW235.69 g/mol
LogP1.07
Rot. Bonds1

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

(6R)-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;hydrochloride (PubChem CID 70388585) has the molecular formula C8H10ClNO3S and a molecular weight of 235.69 g/mol. Its IUPAC name is (6R)-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(6R)-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;hydrochloride
PubChem CID70388585
Molecular FormulaC8H10ClNO3S
Molecular Weight235.69 g/mol
Exact Mass235.01
IUPAC Name(6R)-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;hydrochloride
SMILESCC1S[C@@H]2CC(=O)N2C=C1C(=O)O.Cl
InChIInChI=1S/C8H9NO3S.ClH/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
InChIKeyUJDHKAMOZGFUSX-GUNDQUCTSA-N
XLogP1.07
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.69
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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;hydrochloride?
The IUPAC name of (6R)-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;hydrochloride (CID 70388585) is (6R)-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;hydrochloride.
What is the SMILES notation for (6R)-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;hydrochloride?
The canonical SMILES for (6R)-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;hydrochloride is CC1S[C@@H]2CC(=O)N2C=C1C(=O)O.Cl.
What is the InChIKey of (6R)-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;hydrochloride?
The InChIKey is UJDHKAMOZGFUSX-GUNDQUCTSA-N. The full InChI is InChI=1S/C8H9NO3S.ClH/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;hydrochloride?
(6R)-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;hydrochloride has a molecular weight of 235.69 g/mol, XLogP of 1.07, 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;hydrochloride is sourced from PubChem (CID 70388585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).