2-(5-bromopentylsulfanyl)-1,3-oxazole

C8H12BrNOS — CID 106920965

IUPAC2-(5-bromopentylsulfanyl)-1,3-oxazole
SMILESBrCCCCCSc1ncco1
InChIInChI=1S/C8H12BrNOS/c9-4-2-1-3-7-12-8-10-5-6-11-8/h5-6H,1-4,7H2
InChIKeyXTWURAQWPZSBIJ-UHFFFAOYSA-N
MW250.16 g/mol
LogP3.33
Rot. Bonds6

About 2-(5-bromopentylsulfanyl)-1,3-oxazole

2-(5-bromopentylsulfanyl)-1,3-oxazole (PubChem CID 106920965) has the molecular formula C8H12BrNOS and a molecular weight of 250.16 g/mol. Its IUPAC name is 2-(5-bromopentylsulfanyl)-1,3-oxazole.

Molecular Properties

Compound Name2-(5-bromopentylsulfanyl)-1,3-oxazole
PubChem CID106920965
Molecular FormulaC8H12BrNOS
Molecular Weight250.16 g/mol
Exact Mass248.98
IUPAC Name2-(5-bromopentylsulfanyl)-1,3-oxazole
SMILESBrCCCCCSc1ncco1
InChIInChI=1S/C8H12BrNOS/c9-4-2-1-3-7-12-8-10-5-6-11-8/h5-6H,1-4,7H2
InChIKeyXTWURAQWPZSBIJ-UHFFFAOYSA-N
XLogP3.33
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.16
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(5-bromopentylsulfanyl)-1,3-oxazole?
The IUPAC name of 2-(5-bromopentylsulfanyl)-1,3-oxazole (CID 106920965) is 2-(5-bromopentylsulfanyl)-1,3-oxazole.
What is the SMILES notation for 2-(5-bromopentylsulfanyl)-1,3-oxazole?
The canonical SMILES for 2-(5-bromopentylsulfanyl)-1,3-oxazole is BrCCCCCSc1ncco1.
What is the InChIKey of 2-(5-bromopentylsulfanyl)-1,3-oxazole?
The InChIKey is XTWURAQWPZSBIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrNOS/c9-4-2-1-3-7-12-8-10-5-6-11-8/h5-6H,1-4,7H2.
What are the key properties of 2-(5-bromopentylsulfanyl)-1,3-oxazole?
2-(5-bromopentylsulfanyl)-1,3-oxazole has a molecular weight of 250.16 g/mol, XLogP of 3.33, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromopentylsulfanyl)-1,3-oxazole is sourced from PubChem (CID 106920965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).