6-(bromomethyl)-4,4-dioxo-N-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxamide

C12H12BrNO4S — CID 11725146

IUPAC6-(bromomethyl)-4,4-dioxo-N-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
SMILESO=C(Nc1ccccc1)C1=C(CBr)OCCS1(=O)=O
InChIInChI=1S/C12H12BrNO4S/c13-8-10-11(19(16,17)7-6-18-10)12(15)14-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,14,15)
InChIKeyZWWQIAMXVWPOEF-UHFFFAOYSA-N
MW346.20 g/mol
LogP1.68
Rot. Bonds3

About 6-(bromomethyl)-4,4-dioxo-N-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxamide

6-(bromomethyl)-4,4-dioxo-N-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxamide (PubChem CID 11725146) has the molecular formula C12H12BrNO4S and a molecular weight of 346.20 g/mol. Its IUPAC name is 6-(bromomethyl)-4,4-dioxo-N-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxamide.

Molecular Properties

Compound Name6-(bromomethyl)-4,4-dioxo-N-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
PubChem CID11725146
Molecular FormulaC12H12BrNO4S
Molecular Weight346.20 g/mol
Exact Mass344.97
IUPAC Name6-(bromomethyl)-4,4-dioxo-N-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
SMILESO=C(Nc1ccccc1)C1=C(CBr)OCCS1(=O)=O
InChIInChI=1S/C12H12BrNO4S/c13-8-10-11(19(16,17)7-6-18-10)12(15)14-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,14,15)
InChIKeyZWWQIAMXVWPOEF-UHFFFAOYSA-N
XLogP1.68
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.20
LogP ≤ 51.68
H-Bond Donors ≤ 51
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 6-(bromomethyl)-4,4-dioxo-N-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxamide?
The IUPAC name of 6-(bromomethyl)-4,4-dioxo-N-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxamide (CID 11725146) is 6-(bromomethyl)-4,4-dioxo-N-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxamide.
What is the SMILES notation for 6-(bromomethyl)-4,4-dioxo-N-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxamide?
The canonical SMILES for 6-(bromomethyl)-4,4-dioxo-N-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxamide is O=C(Nc1ccccc1)C1=C(CBr)OCCS1(=O)=O.
What is the InChIKey of 6-(bromomethyl)-4,4-dioxo-N-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxamide?
The InChIKey is ZWWQIAMXVWPOEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO4S/c13-8-10-11(19(16,17)7-6-18-10)12(15)14-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,14,15).
What are the key properties of 6-(bromomethyl)-4,4-dioxo-N-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxamide?
6-(bromomethyl)-4,4-dioxo-N-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxamide has a molecular weight of 346.20 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(bromomethyl)-4,4-dioxo-N-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxamide is sourced from PubChem (CID 11725146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).