5-(bromomethyl)-2-methyl-1,1-dioxo-1,2-benzothiazol-3-one

C9H8BrNO3S — CID 22915172

IUPAC5-(bromomethyl)-2-methyl-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCN1C(=O)c2cc(CBr)ccc2S1(=O)=O
InChIInChI=1S/C9H8BrNO3S/c1-11-9(12)7-4-6(5-10)2-3-8(7)15(11,13)14/h2-4H,5H2,1H3
InChIKeyQFYZBRSWLVBPAF-UHFFFAOYSA-N
MW290.14 g/mol
LogP1.36
Rot. Bonds1

About 5-(bromomethyl)-2-methyl-1,1-dioxo-1,2-benzothiazol-3-one

5-(bromomethyl)-2-methyl-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 22915172) has the molecular formula C9H8BrNO3S and a molecular weight of 290.14 g/mol. Its IUPAC name is 5-(bromomethyl)-2-methyl-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name5-(bromomethyl)-2-methyl-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID22915172
Molecular FormulaC9H8BrNO3S
Molecular Weight290.14 g/mol
Exact Mass288.94
IUPAC Name5-(bromomethyl)-2-methyl-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCN1C(=O)c2cc(CBr)ccc2S1(=O)=O
InChIInChI=1S/C9H8BrNO3S/c1-11-9(12)7-4-6(5-10)2-3-8(7)15(11,13)14/h2-4H,5H2,1H3
InChIKeyQFYZBRSWLVBPAF-UHFFFAOYSA-N
XLogP1.36
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.14
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 5-(bromomethyl)-2-methyl-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 5-(bromomethyl)-2-methyl-1,1-dioxo-1,2-benzothiazol-3-one (CID 22915172) is 5-(bromomethyl)-2-methyl-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 5-(bromomethyl)-2-methyl-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 5-(bromomethyl)-2-methyl-1,1-dioxo-1,2-benzothiazol-3-one is CN1C(=O)c2cc(CBr)ccc2S1(=O)=O.
What is the InChIKey of 5-(bromomethyl)-2-methyl-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is QFYZBRSWLVBPAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNO3S/c1-11-9(12)7-4-6(5-10)2-3-8(7)15(11,13)14/h2-4H,5H2,1H3.
What are the key properties of 5-(bromomethyl)-2-methyl-1,1-dioxo-1,2-benzothiazol-3-one?
5-(bromomethyl)-2-methyl-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 290.14 g/mol, XLogP of 1.36, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-2-methyl-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 22915172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).