2-(6-bromohexyl)-3H-1,2-benzothiazole 1,1-dioxide

C13H18BrNO2S — CID 139725511

IUPAC2-(6-bromohexyl)-3H-1,2-benzothiazole 1,1-dioxide
SMILESO=S1(=O)c2ccccc2CN1CCCCCCBr
InChIInChI=1S/C13H18BrNO2S/c14-9-5-1-2-6-10-15-11-12-7-3-4-8-13(12)18(15,16)17/h3-4,7-8H,1-2,5-6,9-11H2
InChIKeyMCTXFJQCYXEMOM-UHFFFAOYSA-N
MW332.26 g/mol
LogP3.15
Rot. Bonds6

About 2-(6-bromohexyl)-3H-1,2-benzothiazole 1,1-dioxide

2-(6-bromohexyl)-3H-1,2-benzothiazole 1,1-dioxide (PubChem CID 139725511) has the molecular formula C13H18BrNO2S and a molecular weight of 332.26 g/mol. Its IUPAC name is 2-(6-bromohexyl)-3H-1,2-benzothiazole 1,1-dioxide.

Molecular Properties

Compound Name2-(6-bromohexyl)-3H-1,2-benzothiazole 1,1-dioxide
PubChem CID139725511
Molecular FormulaC13H18BrNO2S
Molecular Weight332.26 g/mol
Exact Mass331.02
IUPAC Name2-(6-bromohexyl)-3H-1,2-benzothiazole 1,1-dioxide
SMILESO=S1(=O)c2ccccc2CN1CCCCCCBr
InChIInChI=1S/C13H18BrNO2S/c14-9-5-1-2-6-10-15-11-12-7-3-4-8-13(12)18(15,16)17/h3-4,7-8H,1-2,5-6,9-11H2
InChIKeyMCTXFJQCYXEMOM-UHFFFAOYSA-N
XLogP3.15
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.26
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(6-bromohexyl)-3H-1,2-benzothiazole 1,1-dioxide?
The IUPAC name of 2-(6-bromohexyl)-3H-1,2-benzothiazole 1,1-dioxide (CID 139725511) is 2-(6-bromohexyl)-3H-1,2-benzothiazole 1,1-dioxide.
What is the SMILES notation for 2-(6-bromohexyl)-3H-1,2-benzothiazole 1,1-dioxide?
The canonical SMILES for 2-(6-bromohexyl)-3H-1,2-benzothiazole 1,1-dioxide is O=S1(=O)c2ccccc2CN1CCCCCCBr.
What is the InChIKey of 2-(6-bromohexyl)-3H-1,2-benzothiazole 1,1-dioxide?
The InChIKey is MCTXFJQCYXEMOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2S/c14-9-5-1-2-6-10-15-11-12-7-3-4-8-13(12)18(15,16)17/h3-4,7-8H,1-2,5-6,9-11H2.
What are the key properties of 2-(6-bromohexyl)-3H-1,2-benzothiazole 1,1-dioxide?
2-(6-bromohexyl)-3H-1,2-benzothiazole 1,1-dioxide has a molecular weight of 332.26 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromohexyl)-3H-1,2-benzothiazole 1,1-dioxide is sourced from PubChem (CID 139725511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).