3-(chloromethyl)-4-phenyl-1,2,5-thiadiazole

C9H7ClN2S — CID 10632283

IUPAC3-(chloromethyl)-4-phenyl-1,2,5-thiadiazole
SMILESClCc1nsnc1-c1ccccc1
InChIInChI=1S/C9H7ClN2S/c10-6-8-9(12-13-11-8)7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyNHAYHTLVFROVDM-UHFFFAOYSA-N
MW210.69 g/mol
LogP2.94
Rot. Bonds2

About 3-(chloromethyl)-4-phenyl-1,2,5-thiadiazole

3-(chloromethyl)-4-phenyl-1,2,5-thiadiazole (PubChem CID 10632283) has the molecular formula C9H7ClN2S and a molecular weight of 210.69 g/mol. Its IUPAC name is 3-(chloromethyl)-4-phenyl-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-(chloromethyl)-4-phenyl-1,2,5-thiadiazole
PubChem CID10632283
Molecular FormulaC9H7ClN2S
Molecular Weight210.69 g/mol
Exact Mass210.00
IUPAC Name3-(chloromethyl)-4-phenyl-1,2,5-thiadiazole
SMILESClCc1nsnc1-c1ccccc1
InChIInChI=1S/C9H7ClN2S/c10-6-8-9(12-13-11-8)7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyNHAYHTLVFROVDM-UHFFFAOYSA-N
XLogP2.94
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.69
LogP ≤ 52.94
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 3-(chloromethyl)-4-phenyl-1,2,5-thiadiazole?
The IUPAC name of 3-(chloromethyl)-4-phenyl-1,2,5-thiadiazole (CID 10632283) is 3-(chloromethyl)-4-phenyl-1,2,5-thiadiazole.
What is the SMILES notation for 3-(chloromethyl)-4-phenyl-1,2,5-thiadiazole?
The canonical SMILES for 3-(chloromethyl)-4-phenyl-1,2,5-thiadiazole is ClCc1nsnc1-c1ccccc1.
What is the InChIKey of 3-(chloromethyl)-4-phenyl-1,2,5-thiadiazole?
The InChIKey is NHAYHTLVFROVDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN2S/c10-6-8-9(12-13-11-8)7-4-2-1-3-5-7/h1-5H,6H2.
What are the key properties of 3-(chloromethyl)-4-phenyl-1,2,5-thiadiazole?
3-(chloromethyl)-4-phenyl-1,2,5-thiadiazole has a molecular weight of 210.69 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-4-phenyl-1,2,5-thiadiazole is sourced from PubChem (CID 10632283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).