(6R)-4-bromo-3-(bromomethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one

C7H7Br2NOS — CID 67843065

IUPAC(6R)-4-bromo-3-(bromomethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
SMILESO=C1C[C@H]2SC(Br)C(CBr)=CN12
InChIInChI=1S/C7H7Br2NOS/c8-2-4-3-10-5(11)1-6(10)12-7(4)9/h3,6-7H,1-2H2/t6-,7?/m1/s1
InChIKeyIYHNOYKXEDYSAZ-ULUSZKPHSA-N
MW313.01 g/mol
LogP2.29
Rot. Bonds1

About (6R)-4-bromo-3-(bromomethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one

(6R)-4-bromo-3-(bromomethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one (PubChem CID 67843065) has the molecular formula C7H7Br2NOS and a molecular weight of 313.01 g/mol. Its IUPAC name is (6R)-4-bromo-3-(bromomethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one.

Molecular Properties

Compound Name(6R)-4-bromo-3-(bromomethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
PubChem CID67843065
Molecular FormulaC7H7Br2NOS
Molecular Weight313.01 g/mol
Exact Mass310.86
IUPAC Name(6R)-4-bromo-3-(bromomethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
SMILESO=C1C[C@H]2SC(Br)C(CBr)=CN12
InChIInChI=1S/C7H7Br2NOS/c8-2-4-3-10-5(11)1-6(10)12-7(4)9/h3,6-7H,1-2H2/t6-,7?/m1/s1
InChIKeyIYHNOYKXEDYSAZ-ULUSZKPHSA-N
XLogP2.29
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.01
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(6R)-8-oxo-4-prop-2-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid
CID 70396333
(6R)-3-(chloromethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
CID 67366303
(6S)-3-(hydroxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
CID 18339637
(6R)-4-bromo-3-(bromomethyl)-5-thia-1-azabicyclo[4.2.0]octan-8-one
CID 67905301
(5R)-3-nitro-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one
CID 151964875
(6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carbaldehyde
CID 22794887
(6R)-3-(bromomethyl)-5-thia-1-azabicyclo[4.2.0]oct-3-en-8-one
CID 70480261
(4S,6S)-4-methoxy-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
CID 54504629
(6R)-3-[(E)-but-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
CID 70391787
[(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl formate
CID 88716513
(6R)-3-but-3-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
CID 70391627
(6R)-3-[(E)-3-chloroprop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
CID 67581556

Frequently Asked Questions

What is the IUPAC name of (6R)-4-bromo-3-(bromomethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one?
The IUPAC name of (6R)-4-bromo-3-(bromomethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one (CID 67843065) is (6R)-4-bromo-3-(bromomethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one.
What is the SMILES notation for (6R)-4-bromo-3-(bromomethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one?
The canonical SMILES for (6R)-4-bromo-3-(bromomethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one is O=C1C[C@H]2SC(Br)C(CBr)=CN12.
What is the InChIKey of (6R)-4-bromo-3-(bromomethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one?
The InChIKey is IYHNOYKXEDYSAZ-ULUSZKPHSA-N. The full InChI is InChI=1S/C7H7Br2NOS/c8-2-4-3-10-5(11)1-6(10)12-7(4)9/h3,6-7H,1-2H2/t6-,7?/m1/s1.
What are the key properties of (6R)-4-bromo-3-(bromomethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one?
(6R)-4-bromo-3-(bromomethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one has a molecular weight of 313.01 g/mol, XLogP of 2.29, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-4-bromo-3-(bromomethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one is sourced from PubChem (CID 67843065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).