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

C9H7ClN2OS — CID 13106144

IUPAC3-(chloromethyl)-5-phenoxy-1,2,4-thiadiazole
SMILESClCc1nsc(Oc2ccccc2)n1
InChIInChI=1S/C9H7ClN2OS/c10-6-8-11-9(14-12-8)13-7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyFSNSVTQGVPCJNA-UHFFFAOYSA-N
MW226.69 g/mol
LogP3.07
Rot. Bonds3

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

3-(chloromethyl)-5-phenoxy-1,2,4-thiadiazole (PubChem CID 13106144) has the molecular formula C9H7ClN2OS and a molecular weight of 226.69 g/mol. Its IUPAC name is 3-(chloromethyl)-5-phenoxy-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-(chloromethyl)-5-phenoxy-1,2,4-thiadiazole
PubChem CID13106144
Molecular FormulaC9H7ClN2OS
Molecular Weight226.69 g/mol
Exact Mass226.00
IUPAC Name3-(chloromethyl)-5-phenoxy-1,2,4-thiadiazole
SMILESClCc1nsc(Oc2ccccc2)n1
InChIInChI=1S/C9H7ClN2OS/c10-6-8-11-9(14-12-8)13-7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyFSNSVTQGVPCJNA-UHFFFAOYSA-N
XLogP3.07
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.69
LogP ≤ 53.07
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-(chloromethyl)-5-phenoxy-1,2,4-thiadiazole?
The IUPAC name of 3-(chloromethyl)-5-phenoxy-1,2,4-thiadiazole (CID 13106144) is 3-(chloromethyl)-5-phenoxy-1,2,4-thiadiazole.
What is the SMILES notation for 3-(chloromethyl)-5-phenoxy-1,2,4-thiadiazole?
The canonical SMILES for 3-(chloromethyl)-5-phenoxy-1,2,4-thiadiazole is ClCc1nsc(Oc2ccccc2)n1.
What is the InChIKey of 3-(chloromethyl)-5-phenoxy-1,2,4-thiadiazole?
The InChIKey is FSNSVTQGVPCJNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN2OS/c10-6-8-11-9(14-12-8)13-7-4-2-1-3-5-7/h1-5H,6H2.
What are the key properties of 3-(chloromethyl)-5-phenoxy-1,2,4-thiadiazole?
3-(chloromethyl)-5-phenoxy-1,2,4-thiadiazole has a molecular weight of 226.69 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-5-phenoxy-1,2,4-thiadiazole is sourced from PubChem (CID 13106144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).