5-bromo-2-(1-iodobutyl)-3H-1,2-benzothiazole 1,1-dioxide

C11H13BrINO2S — CID 139304202

IUPAC5-bromo-2-(1-iodobutyl)-3H-1,2-benzothiazole 1,1-dioxide
SMILESCCCC(I)N1Cc2cc(Br)ccc2S1(=O)=O
InChIInChI=1S/C11H13BrINO2S/c1-2-3-11(13)14-7-8-6-9(12)4-5-10(8)17(14,15)16/h4-6,11H,2-3,7H2,1H3
InChIKeyXMEUHKGLDLPDNS-UHFFFAOYSA-N
MW430.11 g/mol
LogP3.51
Rot. Bonds3

About 5-bromo-2-(1-iodobutyl)-3H-1,2-benzothiazole 1,1-dioxide

5-bromo-2-(1-iodobutyl)-3H-1,2-benzothiazole 1,1-dioxide (PubChem CID 139304202) has the molecular formula C11H13BrINO2S and a molecular weight of 430.11 g/mol. Its IUPAC name is 5-bromo-2-(1-iodobutyl)-3H-1,2-benzothiazole 1,1-dioxide.

Molecular Properties

Compound Name5-bromo-2-(1-iodobutyl)-3H-1,2-benzothiazole 1,1-dioxide
PubChem CID139304202
Molecular FormulaC11H13BrINO2S
Molecular Weight430.11 g/mol
Exact Mass428.89
IUPAC Name5-bromo-2-(1-iodobutyl)-3H-1,2-benzothiazole 1,1-dioxide
SMILESCCCC(I)N1Cc2cc(Br)ccc2S1(=O)=O
InChIInChI=1S/C11H13BrINO2S/c1-2-3-11(13)14-7-8-6-9(12)4-5-10(8)17(14,15)16/h4-6,11H,2-3,7H2,1H3
InChIKeyXMEUHKGLDLPDNS-UHFFFAOYSA-N
XLogP3.51
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.11
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(1-iodobutyl)-3H-1,2-benzothiazole 1,1-dioxide?
The IUPAC name of 5-bromo-2-(1-iodobutyl)-3H-1,2-benzothiazole 1,1-dioxide (CID 139304202) is 5-bromo-2-(1-iodobutyl)-3H-1,2-benzothiazole 1,1-dioxide.
What is the SMILES notation for 5-bromo-2-(1-iodobutyl)-3H-1,2-benzothiazole 1,1-dioxide?
The canonical SMILES for 5-bromo-2-(1-iodobutyl)-3H-1,2-benzothiazole 1,1-dioxide is CCCC(I)N1Cc2cc(Br)ccc2S1(=O)=O.
What is the InChIKey of 5-bromo-2-(1-iodobutyl)-3H-1,2-benzothiazole 1,1-dioxide?
The InChIKey is XMEUHKGLDLPDNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrINO2S/c1-2-3-11(13)14-7-8-6-9(12)4-5-10(8)17(14,15)16/h4-6,11H,2-3,7H2,1H3.
What are the key properties of 5-bromo-2-(1-iodobutyl)-3H-1,2-benzothiazole 1,1-dioxide?
5-bromo-2-(1-iodobutyl)-3H-1,2-benzothiazole 1,1-dioxide has a molecular weight of 430.11 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(1-iodobutyl)-3H-1,2-benzothiazole 1,1-dioxide is sourced from PubChem (CID 139304202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).