2-bromo-5-(thian-4-yl)-1,3-oxazole

C8H10BrNOS — CID 115046264

IUPAC2-bromo-5-(thian-4-yl)-1,3-oxazole
SMILESBrc1ncc(C2CCSCC2)o1
InChIInChI=1S/C8H10BrNOS/c9-8-10-5-7(11-8)6-1-3-12-4-2-6/h5-6H,1-4H2
InChIKeyLMOOYYAWFDIREX-UHFFFAOYSA-N
MW248.14 g/mol
LogP3.05
Rot. Bonds1

About 2-bromo-5-(thian-4-yl)-1,3-oxazole

2-bromo-5-(thian-4-yl)-1,3-oxazole (PubChem CID 115046264) has the molecular formula C8H10BrNOS and a molecular weight of 248.14 g/mol. Its IUPAC name is 2-bromo-5-(thian-4-yl)-1,3-oxazole.

Molecular Properties

Compound Name2-bromo-5-(thian-4-yl)-1,3-oxazole
PubChem CID115046264
Molecular FormulaC8H10BrNOS
Molecular Weight248.14 g/mol
Exact Mass246.97
IUPAC Name2-bromo-5-(thian-4-yl)-1,3-oxazole
SMILESBrc1ncc(C2CCSCC2)o1
InChIInChI=1S/C8H10BrNOS/c9-8-10-5-7(11-8)6-1-3-12-4-2-6/h5-6H,1-4H2
InChIKeyLMOOYYAWFDIREX-UHFFFAOYSA-N
XLogP3.05
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.14
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(thian-4-yl)-1,3-oxazole?
The IUPAC name of 2-bromo-5-(thian-4-yl)-1,3-oxazole (CID 115046264) is 2-bromo-5-(thian-4-yl)-1,3-oxazole.
What is the SMILES notation for 2-bromo-5-(thian-4-yl)-1,3-oxazole?
The canonical SMILES for 2-bromo-5-(thian-4-yl)-1,3-oxazole is Brc1ncc(C2CCSCC2)o1.
What is the InChIKey of 2-bromo-5-(thian-4-yl)-1,3-oxazole?
The InChIKey is LMOOYYAWFDIREX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrNOS/c9-8-10-5-7(11-8)6-1-3-12-4-2-6/h5-6H,1-4H2.
What are the key properties of 2-bromo-5-(thian-4-yl)-1,3-oxazole?
2-bromo-5-(thian-4-yl)-1,3-oxazole has a molecular weight of 248.14 g/mol, XLogP of 3.05, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(thian-4-yl)-1,3-oxazole is sourced from PubChem (CID 115046264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).