5-(6-bromohexyl)-1,2-thiazole

C9H14BrNS — CID 19828357

IUPAC5-(6-bromohexyl)-1,2-thiazole
SMILESBrCCCCCCc1ccns1
InChIInChI=1S/C9H14BrNS/c10-7-4-2-1-3-5-9-6-8-11-12-9/h6,8H,1-5,7H2
InChIKeyTVQGXHXTWNCYBR-UHFFFAOYSA-N
MW248.19 g/mol
LogP3.64
Rot. Bonds6

About 5-(6-bromohexyl)-1,2-thiazole

5-(6-bromohexyl)-1,2-thiazole (PubChem CID 19828357) has the molecular formula C9H14BrNS and a molecular weight of 248.19 g/mol. Its IUPAC name is 5-(6-bromohexyl)-1,2-thiazole.

Molecular Properties

Compound Name5-(6-bromohexyl)-1,2-thiazole
PubChem CID19828357
Molecular FormulaC9H14BrNS
Molecular Weight248.19 g/mol
Exact Mass247.00
IUPAC Name5-(6-bromohexyl)-1,2-thiazole
SMILESBrCCCCCCc1ccns1
InChIInChI=1S/C9H14BrNS/c10-7-4-2-1-3-5-9-6-8-11-12-9/h6,8H,1-5,7H2
InChIKeyTVQGXHXTWNCYBR-UHFFFAOYSA-N
XLogP3.64
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.19
LogP ≤ 53.64
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 5-(6-bromohexyl)-1,2-thiazole?
The IUPAC name of 5-(6-bromohexyl)-1,2-thiazole (CID 19828357) is 5-(6-bromohexyl)-1,2-thiazole.
What is the SMILES notation for 5-(6-bromohexyl)-1,2-thiazole?
The canonical SMILES for 5-(6-bromohexyl)-1,2-thiazole is BrCCCCCCc1ccns1.
What is the InChIKey of 5-(6-bromohexyl)-1,2-thiazole?
The InChIKey is TVQGXHXTWNCYBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrNS/c10-7-4-2-1-3-5-9-6-8-11-12-9/h6,8H,1-5,7H2.
What are the key properties of 5-(6-bromohexyl)-1,2-thiazole?
5-(6-bromohexyl)-1,2-thiazole has a molecular weight of 248.19 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-bromohexyl)-1,2-thiazole is sourced from PubChem (CID 19828357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).