2-(3-bromopropyl)-5-fluoro-1,2-benzothiazol-3-one

C10H9BrFNOS — CID 57129916

IUPAC2-(3-bromopropyl)-5-fluoro-1,2-benzothiazol-3-one
SMILESO=c1c2cc(F)ccc2sn1CCCBr
InChIInChI=1S/C10H9BrFNOS/c11-4-1-5-13-10(14)8-6-7(12)2-3-9(8)15-13/h2-3,6H,1,4-5H2
InChIKeyLERCVEJBOHTHPP-UHFFFAOYSA-N
MW290.16 g/mol
LogP2.99
Rot. Bonds3

About 2-(3-bromopropyl)-5-fluoro-1,2-benzothiazol-3-one

2-(3-bromopropyl)-5-fluoro-1,2-benzothiazol-3-one (PubChem CID 57129916) has the molecular formula C10H9BrFNOS and a molecular weight of 290.16 g/mol. Its IUPAC name is 2-(3-bromopropyl)-5-fluoro-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-(3-bromopropyl)-5-fluoro-1,2-benzothiazol-3-one
PubChem CID57129916
Molecular FormulaC10H9BrFNOS
Molecular Weight290.16 g/mol
Exact Mass288.96
IUPAC Name2-(3-bromopropyl)-5-fluoro-1,2-benzothiazol-3-one
SMILESO=c1c2cc(F)ccc2sn1CCCBr
InChIInChI=1S/C10H9BrFNOS/c11-4-1-5-13-10(14)8-6-7(12)2-3-9(8)15-13/h2-3,6H,1,4-5H2
InChIKeyLERCVEJBOHTHPP-UHFFFAOYSA-N
XLogP2.99
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.16
LogP ≤ 52.99
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 2-(3-bromopropyl)-5-fluoro-1,2-benzothiazol-3-one?
The IUPAC name of 2-(3-bromopropyl)-5-fluoro-1,2-benzothiazol-3-one (CID 57129916) is 2-(3-bromopropyl)-5-fluoro-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-(3-bromopropyl)-5-fluoro-1,2-benzothiazol-3-one?
The canonical SMILES for 2-(3-bromopropyl)-5-fluoro-1,2-benzothiazol-3-one is O=c1c2cc(F)ccc2sn1CCCBr.
What is the InChIKey of 2-(3-bromopropyl)-5-fluoro-1,2-benzothiazol-3-one?
The InChIKey is LERCVEJBOHTHPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrFNOS/c11-4-1-5-13-10(14)8-6-7(12)2-3-9(8)15-13/h2-3,6H,1,4-5H2.
What are the key properties of 2-(3-bromopropyl)-5-fluoro-1,2-benzothiazol-3-one?
2-(3-bromopropyl)-5-fluoro-1,2-benzothiazol-3-one has a molecular weight of 290.16 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromopropyl)-5-fluoro-1,2-benzothiazol-3-one is sourced from PubChem (CID 57129916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).