7-(bromomethyl)-4H-1,4-benzothiazin-3-one

C9H8BrNOS — CID 116998901

IUPAC7-(bromomethyl)-4H-1,4-benzothiazin-3-one
SMILESO=C1CSc2cc(CBr)ccc2N1
InChIInChI=1S/C9H8BrNOS/c10-4-6-1-2-7-8(3-6)13-5-9(12)11-7/h1-3H,4-5H2,(H,11,12)
InChIKeyGXHNJXUYQXKKGU-UHFFFAOYSA-N
MW258.14 g/mol
LogP2.63
Rot. Bonds1

About 7-(bromomethyl)-4H-1,4-benzothiazin-3-one

7-(bromomethyl)-4H-1,4-benzothiazin-3-one (PubChem CID 116998901) has the molecular formula C9H8BrNOS and a molecular weight of 258.14 g/mol. Its IUPAC name is 7-(bromomethyl)-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name7-(bromomethyl)-4H-1,4-benzothiazin-3-one
PubChem CID116998901
Molecular FormulaC9H8BrNOS
Molecular Weight258.14 g/mol
Exact Mass256.95
IUPAC Name7-(bromomethyl)-4H-1,4-benzothiazin-3-one
SMILESO=C1CSc2cc(CBr)ccc2N1
InChIInChI=1S/C9H8BrNOS/c10-4-6-1-2-7-8(3-6)13-5-9(12)11-7/h1-3H,4-5H2,(H,11,12)
InChIKeyGXHNJXUYQXKKGU-UHFFFAOYSA-N
XLogP2.63
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.14
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-4H-1,4-benzothiazin-3-one
CID 116998884
3-methyl-2-[(3-oxo-4H-1,4-benzothiazin-7-yl)methyl]butanenitrile
CID 116998892
(3-oxo-4H-1,4-benzothiazin-7-yl)boronic acid
CID 91756091
6-(2,2,2-trifluoroethyl)-4H-1,4-benzothiazin-3-one
CID 116932177
7-(1-amino-2-methylpropan-2-yl)-4H-1,4-benzothiazin-3-one
CID 116994315
7-(3-methylbutan-2-yl)-4H-1,4-benzothiazin-3-one
CID 163528118
4H-1,4-benzothiazin-3-one;molecular hydrogen;propane
CID 144540149
1-methyl-1-[(3-oxo-4H-1,4-benzothiazin-6-yl)methyl]urea
CID 115168419
6-[(propan-2-ylamino)methyl]-4H-1,4-benzothiazin-3-one
CID 82476497
7-(1-amino-3-methylbutan-2-yl)-4H-1,4-benzothiazin-3-one
CID 116994407
6-iodo-4H-1,4-benzothiazin-3-one
CID 90281504
6-[2-(sulfanylmethylamino)ethyl]-4H-1,4-benzothiazin-3-one
CID 115228287

Frequently Asked Questions

What is the IUPAC name of 7-(bromomethyl)-4H-1,4-benzothiazin-3-one?
The IUPAC name of 7-(bromomethyl)-4H-1,4-benzothiazin-3-one (CID 116998901) is 7-(bromomethyl)-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 7-(bromomethyl)-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 7-(bromomethyl)-4H-1,4-benzothiazin-3-one is O=C1CSc2cc(CBr)ccc2N1.
What is the InChIKey of 7-(bromomethyl)-4H-1,4-benzothiazin-3-one?
The InChIKey is GXHNJXUYQXKKGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNOS/c10-4-6-1-2-7-8(3-6)13-5-9(12)11-7/h1-3H,4-5H2,(H,11,12).
What are the key properties of 7-(bromomethyl)-4H-1,4-benzothiazin-3-one?
7-(bromomethyl)-4H-1,4-benzothiazin-3-one has a molecular weight of 258.14 g/mol, XLogP of 2.63, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(bromomethyl)-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 116998901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).