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

C7H8BrNOS — CID 70480261

IUPAC(6R)-3-(bromomethyl)-5-thia-1-azabicyclo[4.2.0]oct-3-en-8-one
SMILESO=C1C[C@H]2SC=C(CBr)CN12
InChIInChI=1S/C7H8BrNOS/c8-2-5-3-9-6(10)1-7(9)11-4-5/h4,7H,1-3H2/t7-/m1/s1
InChIKeyHMJIFOAQQRHIOV-SSDOTTSWSA-N
MW234.12 g/mol
LogP1.57
Rot. Bonds1

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

(6R)-3-(bromomethyl)-5-thia-1-azabicyclo[4.2.0]oct-3-en-8-one (PubChem CID 70480261) has the molecular formula C7H8BrNOS and a molecular weight of 234.12 g/mol. Its IUPAC name is (6R)-3-(bromomethyl)-5-thia-1-azabicyclo[4.2.0]oct-3-en-8-one.

Molecular Properties

Compound Name(6R)-3-(bromomethyl)-5-thia-1-azabicyclo[4.2.0]oct-3-en-8-one
PubChem CID70480261
Molecular FormulaC7H8BrNOS
Molecular Weight234.12 g/mol
Exact Mass232.95
IUPAC Name(6R)-3-(bromomethyl)-5-thia-1-azabicyclo[4.2.0]oct-3-en-8-one
SMILESO=C1C[C@H]2SC=C(CBr)CN12
InChIInChI=1S/C7H8BrNOS/c8-2-5-3-9-6(10)1-7(9)11-4-5/h4,7H,1-3H2/t7-/m1/s1
InChIKeyHMJIFOAQQRHIOV-SSDOTTSWSA-N
XLogP1.57
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.12
LogP ≤ 51.57
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)-4-bromo-3-(bromomethyl)-5-thia-1-azabicyclo[4.2.0]octan-8-one
CID 67905301
tert-butyl (2R,6R)-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
CID 10860590
(6R)-4-bromo-3-(bromomethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
CID 67843065
(5R)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxamide
CID 67837826
(3R)-3-(chloromethyl)-4-thia-1-azabicyclo[3.2.0]heptan-7-one
CID 174404775
(3S,5R)-3-(chloromethyl)-4-thia-1-azabicyclo[3.2.0]heptan-7-one
CID 70593181
3-(chloromethyl)-4-thia-1-azabicyclo[3.2.0]heptan-7-one
CID 22336064
prop-2-enyl (5S)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 54405156
(5R)-3-(2H-triazol-4-yl)-4-thia-1-azabicyclo[3.2.0]heptan-7-one
CID 142642485
(6R)-4-iodo-5-thia-1-azabicyclo[4.2.0]octan-8-one
CID 67900993
(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

Frequently Asked Questions

What is the IUPAC name of (6R)-3-(bromomethyl)-5-thia-1-azabicyclo[4.2.0]oct-3-en-8-one?
The IUPAC name of (6R)-3-(bromomethyl)-5-thia-1-azabicyclo[4.2.0]oct-3-en-8-one (CID 70480261) is (6R)-3-(bromomethyl)-5-thia-1-azabicyclo[4.2.0]oct-3-en-8-one.
What is the SMILES notation for (6R)-3-(bromomethyl)-5-thia-1-azabicyclo[4.2.0]oct-3-en-8-one?
The canonical SMILES for (6R)-3-(bromomethyl)-5-thia-1-azabicyclo[4.2.0]oct-3-en-8-one is O=C1C[C@H]2SC=C(CBr)CN12.
What is the InChIKey of (6R)-3-(bromomethyl)-5-thia-1-azabicyclo[4.2.0]oct-3-en-8-one?
The InChIKey is HMJIFOAQQRHIOV-SSDOTTSWSA-N. The full InChI is InChI=1S/C7H8BrNOS/c8-2-5-3-9-6(10)1-7(9)11-4-5/h4,7H,1-3H2/t7-/m1/s1.
What are the key properties of (6R)-3-(bromomethyl)-5-thia-1-azabicyclo[4.2.0]oct-3-en-8-one?
(6R)-3-(bromomethyl)-5-thia-1-azabicyclo[4.2.0]oct-3-en-8-one has a molecular weight of 234.12 g/mol, XLogP of 1.57, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-(bromomethyl)-5-thia-1-azabicyclo[4.2.0]oct-3-en-8-one is sourced from PubChem (CID 70480261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).