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

C9H10BrNO3S — CID 54271548

IUPAC2-bromoethyl (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylate
SMILESO=C(OCCBr)C1=CN2C(=O)C[C@@H]2SC1
InChIInChI=1S/C9H10BrNO3S/c10-1-2-14-9(13)6-4-11-7(12)3-8(11)15-5-6/h4,8H,1-3,5H2/t8-/m0/s1
InChIKeyRKMMLKFTYCJOCA-QMMMGPOBSA-N
MW292.15 g/mol
LogP1.11
Rot. Bonds3

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

2-bromoethyl (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylate (PubChem CID 54271548) has the molecular formula C9H10BrNO3S and a molecular weight of 292.15 g/mol. Its IUPAC name is 2-bromoethyl (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylate.

Molecular Properties

Compound Name2-bromoethyl (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylate
PubChem CID54271548
Molecular FormulaC9H10BrNO3S
Molecular Weight292.15 g/mol
Exact Mass290.96
IUPAC Name2-bromoethyl (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylate
SMILESO=C(OCCBr)C1=CN2C(=O)C[C@@H]2SC1
InChIInChI=1S/C9H10BrNO3S/c10-1-2-14-9(13)6-4-11-7(12)3-8(11)15-5-6/h4,8H,1-3,5H2/t8-/m0/s1
InChIKeyRKMMLKFTYCJOCA-QMMMGPOBSA-N
XLogP1.11
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.15
LogP ≤ 51.11
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 2-bromoethyl (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylate?
The IUPAC name of 2-bromoethyl (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylate (CID 54271548) is 2-bromoethyl (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylate.
What is the SMILES notation for 2-bromoethyl (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylate?
The canonical SMILES for 2-bromoethyl (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylate is O=C(OCCBr)C1=CN2C(=O)C[C@@H]2SC1.
What is the InChIKey of 2-bromoethyl (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylate?
The InChIKey is RKMMLKFTYCJOCA-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H10BrNO3S/c10-1-2-14-9(13)6-4-11-7(12)3-8(11)15-5-6/h4,8H,1-3,5H2/t8-/m0/s1.
What are the key properties of 2-bromoethyl (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylate?
2-bromoethyl (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylate has a molecular weight of 292.15 g/mol, XLogP of 1.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromoethyl (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylate is sourced from PubChem (CID 54271548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).