3-[[2-(bromomethyl)oxan-2-yl]methyl]-1,2,5-thiadiazole

C9H13BrN2OS — CID 130815308

IUPAC3-[[2-(bromomethyl)oxan-2-yl]methyl]-1,2,5-thiadiazole
SMILESBrCC1(Cc2cnsn2)CCCCO1
InChIInChI=1S/C9H13BrN2OS/c10-7-9(3-1-2-4-13-9)5-8-6-11-14-12-8/h6H,1-5,7H2
InChIKeyNKCGXCVGGSRZEJ-UHFFFAOYSA-N
MW277.19 g/mol
LogP2.41
Rot. Bonds3

About 3-[[2-(bromomethyl)oxan-2-yl]methyl]-1,2,5-thiadiazole

3-[[2-(bromomethyl)oxan-2-yl]methyl]-1,2,5-thiadiazole (PubChem CID 130815308) has the molecular formula C9H13BrN2OS and a molecular weight of 277.19 g/mol. Its IUPAC name is 3-[[2-(bromomethyl)oxan-2-yl]methyl]-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-[[2-(bromomethyl)oxan-2-yl]methyl]-1,2,5-thiadiazole
PubChem CID130815308
Molecular FormulaC9H13BrN2OS
Molecular Weight277.19 g/mol
Exact Mass275.99
IUPAC Name3-[[2-(bromomethyl)oxan-2-yl]methyl]-1,2,5-thiadiazole
SMILESBrCC1(Cc2cnsn2)CCCCO1
InChIInChI=1S/C9H13BrN2OS/c10-7-9(3-1-2-4-13-9)5-8-6-11-14-12-8/h6H,1-5,7H2
InChIKeyNKCGXCVGGSRZEJ-UHFFFAOYSA-N
XLogP2.41
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.19
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(bromomethyl)oxan-2-yl]methyl]-1,2,5-thiadiazole?
The IUPAC name of 3-[[2-(bromomethyl)oxan-2-yl]methyl]-1,2,5-thiadiazole (CID 130815308) is 3-[[2-(bromomethyl)oxan-2-yl]methyl]-1,2,5-thiadiazole.
What is the SMILES notation for 3-[[2-(bromomethyl)oxan-2-yl]methyl]-1,2,5-thiadiazole?
The canonical SMILES for 3-[[2-(bromomethyl)oxan-2-yl]methyl]-1,2,5-thiadiazole is BrCC1(Cc2cnsn2)CCCCO1.
What is the InChIKey of 3-[[2-(bromomethyl)oxan-2-yl]methyl]-1,2,5-thiadiazole?
The InChIKey is NKCGXCVGGSRZEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2OS/c10-7-9(3-1-2-4-13-9)5-8-6-11-14-12-8/h6H,1-5,7H2.
What are the key properties of 3-[[2-(bromomethyl)oxan-2-yl]methyl]-1,2,5-thiadiazole?
3-[[2-(bromomethyl)oxan-2-yl]methyl]-1,2,5-thiadiazole has a molecular weight of 277.19 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(bromomethyl)oxan-2-yl]methyl]-1,2,5-thiadiazole is sourced from PubChem (CID 130815308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).