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

C7H9Br2NOS — CID 67905301

IUPAC(6R)-4-bromo-3-(bromomethyl)-5-thia-1-azabicyclo[4.2.0]octan-8-one
SMILESO=C1C[C@H]2SC(Br)C(CBr)CN12
InChIInChI=1S/C7H9Br2NOS/c8-2-4-3-10-5(11)1-6(10)12-7(4)9/h4,6-7H,1-3H2/t4?,6-,7?/m1/s1
InChIKeyKOXVOGJQUZYZCY-GPDKUZCWSA-N
MW315.03 g/mol
LogP2.02
Rot. Bonds1

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

(6R)-4-bromo-3-(bromomethyl)-5-thia-1-azabicyclo[4.2.0]octan-8-one (PubChem CID 67905301) has the molecular formula C7H9Br2NOS and a molecular weight of 315.03 g/mol. Its IUPAC name is (6R)-4-bromo-3-(bromomethyl)-5-thia-1-azabicyclo[4.2.0]octan-8-one.

Molecular Properties

Compound Name(6R)-4-bromo-3-(bromomethyl)-5-thia-1-azabicyclo[4.2.0]octan-8-one
PubChem CID67905301
Molecular FormulaC7H9Br2NOS
Molecular Weight315.03 g/mol
Exact Mass312.88
IUPAC Name(6R)-4-bromo-3-(bromomethyl)-5-thia-1-azabicyclo[4.2.0]octan-8-one
SMILESO=C1C[C@H]2SC(Br)C(CBr)CN12
InChIInChI=1S/C7H9Br2NOS/c8-2-4-3-10-5(11)1-6(10)12-7(4)9/h4,6-7H,1-3H2/t4?,6-,7?/m1/s1
InChIKeyKOXVOGJQUZYZCY-GPDKUZCWSA-N
XLogP2.02
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.03
LogP ≤ 52.02
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

(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
(6R)-3-(bromomethyl)-5-thia-1-azabicyclo[4.2.0]oct-3-en-8-one
CID 70480261
(5R)-3-(2H-triazol-4-yl)-4-thia-1-azabicyclo[3.2.0]heptan-7-one
CID 142642485
(6R)-4-bromo-3-(bromomethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
CID 67843065
(6R)-4-iodo-5-thia-1-azabicyclo[4.2.0]octan-8-one
CID 67900993
1-azabicyclo[3.2.0]heptane-4,7-dione
CID 19420326
4-(bromomethyl)-1-(4,6-diaminopyrimidin-5-yl)pyrrolidin-2-one
CID 168505923
1-(2-aminocyclohexyl)-4-methylpyrrolidin-2-one
CID 67105616
4-(bromomethyl)-1-phenylpyrrolidin-2-one
CID 23591967
2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]acetic acid
CID 168504859

Frequently Asked Questions

What is the IUPAC name of (6R)-4-bromo-3-(bromomethyl)-5-thia-1-azabicyclo[4.2.0]octan-8-one?
The IUPAC name of (6R)-4-bromo-3-(bromomethyl)-5-thia-1-azabicyclo[4.2.0]octan-8-one (CID 67905301) is (6R)-4-bromo-3-(bromomethyl)-5-thia-1-azabicyclo[4.2.0]octan-8-one.
What is the SMILES notation for (6R)-4-bromo-3-(bromomethyl)-5-thia-1-azabicyclo[4.2.0]octan-8-one?
The canonical SMILES for (6R)-4-bromo-3-(bromomethyl)-5-thia-1-azabicyclo[4.2.0]octan-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]octan-8-one?
The InChIKey is KOXVOGJQUZYZCY-GPDKUZCWSA-N. The full InChI is InChI=1S/C7H9Br2NOS/c8-2-4-3-10-5(11)1-6(10)12-7(4)9/h4,6-7H,1-3H2/t4?,6-,7?/m1/s1.
What are the key properties of (6R)-4-bromo-3-(bromomethyl)-5-thia-1-azabicyclo[4.2.0]octan-8-one?
(6R)-4-bromo-3-(bromomethyl)-5-thia-1-azabicyclo[4.2.0]octan-8-one has a molecular weight of 315.03 g/mol, XLogP of 2.02, 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]octan-8-one is sourced from PubChem (CID 67905301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).