5-(4-bromophenyl)-1,1-dioxo-1,4-thiazinane-3-carboxylic acid

C11H12BrNO4S — CID 65171322

IUPAC5-(4-bromophenyl)-1,1-dioxo-1,4-thiazinane-3-carboxylic acid
SMILESO=C(O)C1CS(=O)(=O)CC(c2ccc(Br)cc2)N1
InChIInChI=1S/C11H12BrNO4S/c12-8-3-1-7(2-4-8)9-5-18(16,17)6-10(13-9)11(14)15/h1-4,9-10,13H,5-6H2,(H,14,15)
InChIKeyFKKXIWUOCYPRBI-UHFFFAOYSA-N
MW334.19 g/mol
LogP0.96
Rot. Bonds2

About 5-(4-bromophenyl)-1,1-dioxo-1,4-thiazinane-3-carboxylic acid

5-(4-bromophenyl)-1,1-dioxo-1,4-thiazinane-3-carboxylic acid (PubChem CID 65171322) has the molecular formula C11H12BrNO4S and a molecular weight of 334.19 g/mol. Its IUPAC name is 5-(4-bromophenyl)-1,1-dioxo-1,4-thiazinane-3-carboxylic acid.

Molecular Properties

Compound Name5-(4-bromophenyl)-1,1-dioxo-1,4-thiazinane-3-carboxylic acid
PubChem CID65171322
Molecular FormulaC11H12BrNO4S
Molecular Weight334.19 g/mol
Exact Mass332.97
IUPAC Name5-(4-bromophenyl)-1,1-dioxo-1,4-thiazinane-3-carboxylic acid
SMILESO=C(O)C1CS(=O)(=O)CC(c2ccc(Br)cc2)N1
InChIInChI=1S/C11H12BrNO4S/c12-8-3-1-7(2-4-8)9-5-18(16,17)6-10(13-9)11(14)15/h1-4,9-10,13H,5-6H2,(H,14,15)
InChIKeyFKKXIWUOCYPRBI-UHFFFAOYSA-N
XLogP0.96
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.19
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-1,1-dioxo-1,4-thiazinane-3-carboxylic acid?
The IUPAC name of 5-(4-bromophenyl)-1,1-dioxo-1,4-thiazinane-3-carboxylic acid (CID 65171322) is 5-(4-bromophenyl)-1,1-dioxo-1,4-thiazinane-3-carboxylic acid.
What is the SMILES notation for 5-(4-bromophenyl)-1,1-dioxo-1,4-thiazinane-3-carboxylic acid?
The canonical SMILES for 5-(4-bromophenyl)-1,1-dioxo-1,4-thiazinane-3-carboxylic acid is O=C(O)C1CS(=O)(=O)CC(c2ccc(Br)cc2)N1.
What is the InChIKey of 5-(4-bromophenyl)-1,1-dioxo-1,4-thiazinane-3-carboxylic acid?
The InChIKey is FKKXIWUOCYPRBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO4S/c12-8-3-1-7(2-4-8)9-5-18(16,17)6-10(13-9)11(14)15/h1-4,9-10,13H,5-6H2,(H,14,15).
What are the key properties of 5-(4-bromophenyl)-1,1-dioxo-1,4-thiazinane-3-carboxylic acid?
5-(4-bromophenyl)-1,1-dioxo-1,4-thiazinane-3-carboxylic acid has a molecular weight of 334.19 g/mol, XLogP of 0.96, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-1,1-dioxo-1,4-thiazinane-3-carboxylic acid is sourced from PubChem (CID 65171322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).