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

C8H11BrN2OS — CID 130855855

IUPAC3-[[2-(bromomethyl)oxolan-2-yl]methyl]-1,2,5-thiadiazole
SMILESBrCC1(Cc2cnsn2)CCCO1
InChIInChI=1S/C8H11BrN2OS/c9-6-8(2-1-3-12-8)4-7-5-10-13-11-7/h5H,1-4,6H2
InChIKeyLELHOYSEYUCDNQ-UHFFFAOYSA-N
MW263.16 g/mol
LogP2.02
Rot. Bonds3

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

3-[[2-(bromomethyl)oxolan-2-yl]methyl]-1,2,5-thiadiazole (PubChem CID 130855855) has the molecular formula C8H11BrN2OS and a molecular weight of 263.16 g/mol. Its IUPAC name is 3-[[2-(bromomethyl)oxolan-2-yl]methyl]-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-[[2-(bromomethyl)oxolan-2-yl]methyl]-1,2,5-thiadiazole
PubChem CID130855855
Molecular FormulaC8H11BrN2OS
Molecular Weight263.16 g/mol
Exact Mass261.98
IUPAC Name3-[[2-(bromomethyl)oxolan-2-yl]methyl]-1,2,5-thiadiazole
SMILESBrCC1(Cc2cnsn2)CCCO1
InChIInChI=1S/C8H11BrN2OS/c9-6-8(2-1-3-12-8)4-7-5-10-13-11-7/h5H,1-4,6H2
InChIKeyLELHOYSEYUCDNQ-UHFFFAOYSA-N
XLogP2.02
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.16
LogP ≤ 52.02
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)oxolan-2-yl]methyl]-1,2,5-thiadiazole?
The IUPAC name of 3-[[2-(bromomethyl)oxolan-2-yl]methyl]-1,2,5-thiadiazole (CID 130855855) is 3-[[2-(bromomethyl)oxolan-2-yl]methyl]-1,2,5-thiadiazole.
What is the SMILES notation for 3-[[2-(bromomethyl)oxolan-2-yl]methyl]-1,2,5-thiadiazole?
The canonical SMILES for 3-[[2-(bromomethyl)oxolan-2-yl]methyl]-1,2,5-thiadiazole is BrCC1(Cc2cnsn2)CCCO1.
What is the InChIKey of 3-[[2-(bromomethyl)oxolan-2-yl]methyl]-1,2,5-thiadiazole?
The InChIKey is LELHOYSEYUCDNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN2OS/c9-6-8(2-1-3-12-8)4-7-5-10-13-11-7/h5H,1-4,6H2.
What are the key properties of 3-[[2-(bromomethyl)oxolan-2-yl]methyl]-1,2,5-thiadiazole?
3-[[2-(bromomethyl)oxolan-2-yl]methyl]-1,2,5-thiadiazole has a molecular weight of 263.16 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(bromomethyl)oxolan-2-yl]methyl]-1,2,5-thiadiazole is sourced from PubChem (CID 130855855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).