bromomethyl (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylate

C8H8BrNO3S — CID 18602031

IUPACbromomethyl (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylate
SMILESO=C(OCBr)C1=CN2C(=O)C[C@@H]2SC1
InChIInChI=1S/C8H8BrNO3S/c9-4-13-8(12)5-2-10-6(11)1-7(10)14-3-5/h2,7H,1,3-4H2/t7-/m0/s1
InChIKeyLIBQTARSMBMNQU-ZETCQYMHSA-N
MW278.13 g/mol
LogP1.07
Rot. Bonds2

About bromomethyl (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylate

bromomethyl (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylate (PubChem CID 18602031) has the molecular formula C8H8BrNO3S and a molecular weight of 278.13 g/mol. Its IUPAC name is bromomethyl (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylate.

Molecular Properties

Compound Namebromomethyl (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylate
PubChem CID18602031
Molecular FormulaC8H8BrNO3S
Molecular Weight278.13 g/mol
Exact Mass276.94
IUPAC Namebromomethyl (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylate
SMILESO=C(OCBr)C1=CN2C(=O)C[C@@H]2SC1
InChIInChI=1S/C8H8BrNO3S/c9-4-13-8(12)5-2-10-6(11)1-7(10)14-3-5/h2,7H,1,3-4H2/t7-/m0/s1
InChIKeyLIBQTARSMBMNQU-ZETCQYMHSA-N
XLogP1.07
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.13
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bromomethyl (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylate?
The IUPAC name of bromomethyl (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylate (CID 18602031) is bromomethyl (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylate.
What is the SMILES notation for bromomethyl (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylate?
The canonical SMILES for bromomethyl (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylate is O=C(OCBr)C1=CN2C(=O)C[C@@H]2SC1.
What is the InChIKey of bromomethyl (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylate?
The InChIKey is LIBQTARSMBMNQU-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H8BrNO3S/c9-4-13-8(12)5-2-10-6(11)1-7(10)14-3-5/h2,7H,1,3-4H2/t7-/m0/s1.
What are the key properties of bromomethyl (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylate?
bromomethyl (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylate has a molecular weight of 278.13 g/mol, XLogP of 1.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bromomethyl (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylate is sourced from PubChem (CID 18602031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).