(6S,7S)-3-(bromomethyl)-7-(methoxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one

C9H12BrNO2S — CID 57006659

IUPAC(6S,7S)-3-(bromomethyl)-7-(methoxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
SMILESCOC[C@H]1C(=O)N2C=C(CBr)CS[C@@H]12
InChIInChI=1S/C9H12BrNO2S/c1-13-4-7-8(12)11-3-6(2-10)5-14-9(7)11/h3,7,9H,2,4-5H2,1H3/t7-,9-/m0/s1
InChIKeyIJJZMVSPFRLVQW-CBAPKCEASA-N
MW278.17 g/mol
LogP1.44
Rot. Bonds3

About (6S,7S)-3-(bromomethyl)-7-(methoxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one

(6S,7S)-3-(bromomethyl)-7-(methoxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one (PubChem CID 57006659) has the molecular formula C9H12BrNO2S and a molecular weight of 278.17 g/mol. Its IUPAC name is (6S,7S)-3-(bromomethyl)-7-(methoxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one.

Molecular Properties

Compound Name(6S,7S)-3-(bromomethyl)-7-(methoxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
PubChem CID57006659
Molecular FormulaC9H12BrNO2S
Molecular Weight278.17 g/mol
Exact Mass276.98
IUPAC Name(6S,7S)-3-(bromomethyl)-7-(methoxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
SMILESCOC[C@H]1C(=O)N2C=C(CBr)CS[C@@H]12
InChIInChI=1S/C9H12BrNO2S/c1-13-4-7-8(12)11-3-6(2-10)5-14-9(7)11/h3,7,9H,2,4-5H2,1H3/t7-,9-/m0/s1
InChIKeyIJJZMVSPFRLVQW-CBAPKCEASA-N
XLogP1.44
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.17
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (6S,7S)-3-(bromomethyl)-7-(methoxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one with MolForge

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Related Compounds

[(6R)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate
CID 154409432
(6R,7R)-7-amino-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
CID 154413257
(6S)-7-amino-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carboxylic acid
CID 89462053
methoxymethyl 2-[[(6S)-7-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]oxycarbonyloxy]acetate
CID 70387938
(6S)-7-amino-3-[(1-prop-2-ynyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
CID 88700812
(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)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl carbamate
CID 70604010
[(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl formate
CID 88716513
(5S)-3-(3-aminopropyl)-6-ethyl-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one
CID 56618040
(6S)-3-(bromomethyl)-2-(2,2-dimethylpropanoyl)-7-(methoxymethyl)-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
CID 67787346
1-[[(6R,7R)-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylic acid
CID 88801798

Frequently Asked Questions

What is the IUPAC name of (6S,7S)-3-(bromomethyl)-7-(methoxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one?
The IUPAC name of (6S,7S)-3-(bromomethyl)-7-(methoxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one (CID 57006659) is (6S,7S)-3-(bromomethyl)-7-(methoxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one.
What is the SMILES notation for (6S,7S)-3-(bromomethyl)-7-(methoxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one?
The canonical SMILES for (6S,7S)-3-(bromomethyl)-7-(methoxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one is COC[C@H]1C(=O)N2C=C(CBr)CS[C@@H]12.
What is the InChIKey of (6S,7S)-3-(bromomethyl)-7-(methoxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one?
The InChIKey is IJJZMVSPFRLVQW-CBAPKCEASA-N. The full InChI is InChI=1S/C9H12BrNO2S/c1-13-4-7-8(12)11-3-6(2-10)5-14-9(7)11/h3,7,9H,2,4-5H2,1H3/t7-,9-/m0/s1.
What are the key properties of (6S,7S)-3-(bromomethyl)-7-(methoxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one?
(6S,7S)-3-(bromomethyl)-7-(methoxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one has a molecular weight of 278.17 g/mol, XLogP of 1.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7S)-3-(bromomethyl)-7-(methoxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one is sourced from PubChem (CID 57006659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).