3-bromo-5-(thian-3-ylmethyl)-1,2,4-oxadiazole

C8H11BrN2OS — CID 115078468

IUPAC3-bromo-5-(thian-3-ylmethyl)-1,2,4-oxadiazole
SMILESBrc1noc(CC2CCCSC2)n1
InChIInChI=1S/C8H11BrN2OS/c9-8-10-7(12-11-8)4-6-2-1-3-13-5-6/h6H,1-5H2
InChIKeyUJOBFSVMUMXPTI-UHFFFAOYSA-N
MW263.16 g/mol
LogP2.52
Rot. Bonds2

About 3-bromo-5-(thian-3-ylmethyl)-1,2,4-oxadiazole

3-bromo-5-(thian-3-ylmethyl)-1,2,4-oxadiazole (PubChem CID 115078468) has the molecular formula C8H11BrN2OS and a molecular weight of 263.16 g/mol. Its IUPAC name is 3-bromo-5-(thian-3-ylmethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-bromo-5-(thian-3-ylmethyl)-1,2,4-oxadiazole
PubChem CID115078468
Molecular FormulaC8H11BrN2OS
Molecular Weight263.16 g/mol
Exact Mass261.98
IUPAC Name3-bromo-5-(thian-3-ylmethyl)-1,2,4-oxadiazole
SMILESBrc1noc(CC2CCCSC2)n1
InChIInChI=1S/C8H11BrN2OS/c9-8-10-7(12-11-8)4-6-2-1-3-13-5-6/h6H,1-5H2
InChIKeyUJOBFSVMUMXPTI-UHFFFAOYSA-N
XLogP2.52
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.16
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[5-(thian-3-ylmethyl)-1,2,4-oxadiazol-3-yl]methanol
CID 115078484
2-[5-(thian-3-ylmethyl)-1,2,4-oxadiazol-3-yl]ethanol
CID 115078512
3-piperidin-4-yl-5-(thian-3-ylmethyl)-1,2,4-oxadiazole
CID 115078537
N-methyl-3-[5-(thian-3-ylmethyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 115078631
3-[3-(thian-3-ylmethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 115081659
3-bromo-5-(oxolan-2-ylmethyl)-1,2,4-oxadiazole
CID 112571580
2-(thian-3-ylmethyl)-1,3-oxazole-4-carbaldehyde
CID 115083368
1-[2-(thian-3-ylmethyl)-1,3-oxazol-4-yl]ethanol
CID 115083355
N-methyl-3-[5-(thiolan-3-ylmethyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 115077404
4-bromo-6-(thian-3-ylmethyl)pyridazin-3-amine
CID 117106269
2-[2-(thian-3-ylmethyl)-1,3-oxazol-5-yl]acetic acid
CID 115086422
N-[(3-bromo-1,2,4-oxadiazol-5-yl)methyl]cyclopropanamine
CID 130839463

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(thian-3-ylmethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-bromo-5-(thian-3-ylmethyl)-1,2,4-oxadiazole (CID 115078468) is 3-bromo-5-(thian-3-ylmethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-bromo-5-(thian-3-ylmethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-bromo-5-(thian-3-ylmethyl)-1,2,4-oxadiazole is Brc1noc(CC2CCCSC2)n1.
What is the InChIKey of 3-bromo-5-(thian-3-ylmethyl)-1,2,4-oxadiazole?
The InChIKey is UJOBFSVMUMXPTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN2OS/c9-8-10-7(12-11-8)4-6-2-1-3-13-5-6/h6H,1-5H2.
What are the key properties of 3-bromo-5-(thian-3-ylmethyl)-1,2,4-oxadiazole?
3-bromo-5-(thian-3-ylmethyl)-1,2,4-oxadiazole has a molecular weight of 263.16 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(thian-3-ylmethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 115078468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).