2-bromo-4-hexyl-1,3-thiazole

C9H14BrNS — CID 68801320

IUPAC2-bromo-4-hexyl-1,3-thiazole
SMILESCCCCCCc1csc(Br)n1
InChIInChI=1S/C9H14BrNS/c1-2-3-4-5-6-8-7-12-9(10)11-8/h7H,2-6H2,1H3
InChIKeyPIVGHHIOIHDPRB-UHFFFAOYSA-N
MW248.19 g/mol
LogP4.03
Rot. Bonds5

About 2-bromo-4-hexyl-1,3-thiazole

2-bromo-4-hexyl-1,3-thiazole (PubChem CID 68801320) has the molecular formula C9H14BrNS and a molecular weight of 248.19 g/mol. Its IUPAC name is 2-bromo-4-hexyl-1,3-thiazole.

Molecular Properties

Compound Name2-bromo-4-hexyl-1,3-thiazole
PubChem CID68801320
Molecular FormulaC9H14BrNS
Molecular Weight248.19 g/mol
Exact Mass247.00
IUPAC Name2-bromo-4-hexyl-1,3-thiazole
SMILESCCCCCCc1csc(Br)n1
InChIInChI=1S/C9H14BrNS/c1-2-3-4-5-6-8-7-12-9(10)11-8/h7H,2-6H2,1H3
InChIKeyPIVGHHIOIHDPRB-UHFFFAOYSA-N
XLogP4.03
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.19
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-hexyl-1,3-thiazole?
The IUPAC name of 2-bromo-4-hexyl-1,3-thiazole (CID 68801320) is 2-bromo-4-hexyl-1,3-thiazole.
What is the SMILES notation for 2-bromo-4-hexyl-1,3-thiazole?
The canonical SMILES for 2-bromo-4-hexyl-1,3-thiazole is CCCCCCc1csc(Br)n1.
What is the InChIKey of 2-bromo-4-hexyl-1,3-thiazole?
The InChIKey is PIVGHHIOIHDPRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrNS/c1-2-3-4-5-6-8-7-12-9(10)11-8/h7H,2-6H2,1H3.
What are the key properties of 2-bromo-4-hexyl-1,3-thiazole?
2-bromo-4-hexyl-1,3-thiazole has a molecular weight of 248.19 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-hexyl-1,3-thiazole is sourced from PubChem (CID 68801320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).