3-(bromomethyl)-4-(4-methoxyphenyl)-2-oxido-1,2,5-thiadiazol-2-ium

C10H9BrN2O2S — CID 162393172

IUPAC3-(bromomethyl)-4-(4-methoxyphenyl)-2-oxido-1,2,5-thiadiazol-2-ium
SMILESCOc1ccc(-c2ns[n+]([O-])c2CBr)cc1
InChIInChI=1S/C10H9BrN2O2S/c1-15-8-4-2-7(3-5-8)10-9(6-11)13(14)16-12-10/h2-5H,6H2,1H3
InChIKeyJCRLHUXLQHWVCX-UHFFFAOYSA-N
MW301.17 g/mol
LogP2.35
Rot. Bonds3

About 3-(bromomethyl)-4-(4-methoxyphenyl)-2-oxido-1,2,5-thiadiazol-2-ium

3-(bromomethyl)-4-(4-methoxyphenyl)-2-oxido-1,2,5-thiadiazol-2-ium (PubChem CID 162393172) has the molecular formula C10H9BrN2O2S and a molecular weight of 301.17 g/mol. Its IUPAC name is 3-(bromomethyl)-4-(4-methoxyphenyl)-2-oxido-1,2,5-thiadiazol-2-ium.

Molecular Properties

Compound Name3-(bromomethyl)-4-(4-methoxyphenyl)-2-oxido-1,2,5-thiadiazol-2-ium
PubChem CID162393172
Molecular FormulaC10H9BrN2O2S
Molecular Weight301.17 g/mol
Exact Mass299.96
IUPAC Name3-(bromomethyl)-4-(4-methoxyphenyl)-2-oxido-1,2,5-thiadiazol-2-ium
SMILESCOc1ccc(-c2ns[n+]([O-])c2CBr)cc1
InChIInChI=1S/C10H9BrN2O2S/c1-15-8-4-2-7(3-5-8)10-9(6-11)13(14)16-12-10/h2-5H,6H2,1H3
InChIKeyJCRLHUXLQHWVCX-UHFFFAOYSA-N
XLogP2.35
TPSA49.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.17
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-4-(4-methoxyphenyl)-2-oxido-1,2,5-thiadiazol-2-ium?
The IUPAC name of 3-(bromomethyl)-4-(4-methoxyphenyl)-2-oxido-1,2,5-thiadiazol-2-ium (CID 162393172) is 3-(bromomethyl)-4-(4-methoxyphenyl)-2-oxido-1,2,5-thiadiazol-2-ium.
What is the SMILES notation for 3-(bromomethyl)-4-(4-methoxyphenyl)-2-oxido-1,2,5-thiadiazol-2-ium?
The canonical SMILES for 3-(bromomethyl)-4-(4-methoxyphenyl)-2-oxido-1,2,5-thiadiazol-2-ium is COc1ccc(-c2ns[n+]([O-])c2CBr)cc1.
What is the InChIKey of 3-(bromomethyl)-4-(4-methoxyphenyl)-2-oxido-1,2,5-thiadiazol-2-ium?
The InChIKey is JCRLHUXLQHWVCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN2O2S/c1-15-8-4-2-7(3-5-8)10-9(6-11)13(14)16-12-10/h2-5H,6H2,1H3.
What are the key properties of 3-(bromomethyl)-4-(4-methoxyphenyl)-2-oxido-1,2,5-thiadiazol-2-ium?
3-(bromomethyl)-4-(4-methoxyphenyl)-2-oxido-1,2,5-thiadiazol-2-ium has a molecular weight of 301.17 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-4-(4-methoxyphenyl)-2-oxido-1,2,5-thiadiazol-2-ium is sourced from PubChem (CID 162393172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).