4-[4-(bromomethyl)phenyl]thiadiazole

C9H7BrN2S — CID 2776454

IUPAC4-[4-(bromomethyl)phenyl]thiadiazole
SMILESBrCc1ccc(-c2csnn2)cc1
InChIInChI=1S/C9H7BrN2S/c10-5-7-1-3-8(4-2-7)9-6-13-12-11-9/h1-4,6H,5H2
InChIKeyDGHQOPZIGDRUIT-UHFFFAOYSA-N
MW255.14 g/mol
LogP3.10
Rot. Bonds2

About 4-[4-(bromomethyl)phenyl]thiadiazole

4-[4-(bromomethyl)phenyl]thiadiazole (PubChem CID 2776454) has the molecular formula C9H7BrN2S and a molecular weight of 255.14 g/mol. Its IUPAC name is 4-[4-(bromomethyl)phenyl]thiadiazole.

Molecular Properties

Compound Name4-[4-(bromomethyl)phenyl]thiadiazole
PubChem CID2776454
Molecular FormulaC9H7BrN2S
Molecular Weight255.14 g/mol
Exact Mass253.95
IUPAC Name4-[4-(bromomethyl)phenyl]thiadiazole
SMILESBrCc1ccc(-c2csnn2)cc1
InChIInChI=1S/C9H7BrN2S/c10-5-7-1-3-8(4-2-7)9-6-13-12-11-9/h1-4,6H,5H2
InChIKeyDGHQOPZIGDRUIT-UHFFFAOYSA-N
XLogP3.10
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.14
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-[4-(bromomethyl)phenyl]thiadiazole?
The IUPAC name of 4-[4-(bromomethyl)phenyl]thiadiazole (CID 2776454) is 4-[4-(bromomethyl)phenyl]thiadiazole.
What is the SMILES notation for 4-[4-(bromomethyl)phenyl]thiadiazole?
The canonical SMILES for 4-[4-(bromomethyl)phenyl]thiadiazole is BrCc1ccc(-c2csnn2)cc1.
What is the InChIKey of 4-[4-(bromomethyl)phenyl]thiadiazole?
The InChIKey is DGHQOPZIGDRUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN2S/c10-5-7-1-3-8(4-2-7)9-6-13-12-11-9/h1-4,6H,5H2.
What are the key properties of 4-[4-(bromomethyl)phenyl]thiadiazole?
4-[4-(bromomethyl)phenyl]thiadiazole has a molecular weight of 255.14 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(bromomethyl)phenyl]thiadiazole is sourced from PubChem (CID 2776454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).