6-(1-bromo-2-oxopropyl)-4H-1,4-benzothiazin-3-one

C11H10BrNO2S — CID 116859817

IUPAC6-(1-bromo-2-oxopropyl)-4H-1,4-benzothiazin-3-one
SMILESCC(=O)C(Br)c1ccc2c(c1)NC(=O)CS2
InChIInChI=1S/C11H10BrNO2S/c1-6(14)11(12)7-2-3-9-8(4-7)13-10(15)5-16-9/h2-4,11H,5H2,1H3,(H,13,15)
InChIKeyGIVCLOMMAPRXFK-UHFFFAOYSA-N
MW300.18 g/mol
LogP2.76
Rot. Bonds2

About 6-(1-bromo-2-oxopropyl)-4H-1,4-benzothiazin-3-one

6-(1-bromo-2-oxopropyl)-4H-1,4-benzothiazin-3-one (PubChem CID 116859817) has the molecular formula C11H10BrNO2S and a molecular weight of 300.18 g/mol. Its IUPAC name is 6-(1-bromo-2-oxopropyl)-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name6-(1-bromo-2-oxopropyl)-4H-1,4-benzothiazin-3-one
PubChem CID116859817
Molecular FormulaC11H10BrNO2S
Molecular Weight300.18 g/mol
Exact Mass298.96
IUPAC Name6-(1-bromo-2-oxopropyl)-4H-1,4-benzothiazin-3-one
SMILESCC(=O)C(Br)c1ccc2c(c1)NC(=O)CS2
InChIInChI=1S/C11H10BrNO2S/c1-6(14)11(12)7-2-3-9-8(4-7)13-10(15)5-16-9/h2-4,11H,5H2,1H3,(H,13,15)
InChIKeyGIVCLOMMAPRXFK-UHFFFAOYSA-N
XLogP2.76
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.18
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[amino(hydroxy)methyl]-4H-1,4-benzothiazin-3-one
CID 116939665
6-[amino(sulfanyl)methyl]-4H-1,4-benzothiazin-3-one
CID 116939513
6-(1-aminopropyl)-4H-1,4-benzothiazin-3-one
CID 82494495
6-[1-(dimethylamino)-2-hydroxyethyl]-4H-1,4-benzothiazin-3-one
CID 116857284
6-(1-bromo-2-oxopropyl)-3,4-dihydro-1H-quinolin-2-one
CID 116859777
6-[amino(hydrazinyl)methyl]-4H-1,4-benzothiazin-3-one
CID 116947486
6-(4-aminobutan-2-yl)-4H-1,4-benzothiazin-3-one
CID 82496859
6-[1-hydroxy-3-(methylamino)propan-2-yl]-4H-1,4-benzothiazin-3-one
CID 116835522
6-(1-amino-2-sulfanylethyl)-4H-1,4-benzothiazin-3-one
CID 116830535
6-(1,4-diaminopentyl)-4H-1,4-benzothiazin-3-one
CID 116934368
2-bromo-3-methyl-N-(3-oxo-4H-1,4-benzothiazin-6-yl)butanamide
CID 43699749
6-(2-aminoacetyl)-4H-1,4-benzothiazin-3-one
CID 82494432

Frequently Asked Questions

What is the IUPAC name of 6-(1-bromo-2-oxopropyl)-4H-1,4-benzothiazin-3-one?
The IUPAC name of 6-(1-bromo-2-oxopropyl)-4H-1,4-benzothiazin-3-one (CID 116859817) is 6-(1-bromo-2-oxopropyl)-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 6-(1-bromo-2-oxopropyl)-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 6-(1-bromo-2-oxopropyl)-4H-1,4-benzothiazin-3-one is CC(=O)C(Br)c1ccc2c(c1)NC(=O)CS2.
What is the InChIKey of 6-(1-bromo-2-oxopropyl)-4H-1,4-benzothiazin-3-one?
The InChIKey is GIVCLOMMAPRXFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO2S/c1-6(14)11(12)7-2-3-9-8(4-7)13-10(15)5-16-9/h2-4,11H,5H2,1H3,(H,13,15).
What are the key properties of 6-(1-bromo-2-oxopropyl)-4H-1,4-benzothiazin-3-one?
6-(1-bromo-2-oxopropyl)-4H-1,4-benzothiazin-3-one has a molecular weight of 300.18 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-bromo-2-oxopropyl)-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 116859817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).