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

C9H7ClN2S — CID 12514511

IUPAC2-(chloromethyl)-5-phenyl-1,3,4-thiadiazole
SMILESClCc1nnc(-c2ccccc2)s1
InChIInChI=1S/C9H7ClN2S/c10-6-8-11-12-9(13-8)7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyZCKLQRJGNGUAER-UHFFFAOYSA-N
MW210.69 g/mol
LogP2.94
Rot. Bonds2

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

2-(chloromethyl)-5-phenyl-1,3,4-thiadiazole (PubChem CID 12514511) has the molecular formula C9H7ClN2S and a molecular weight of 210.69 g/mol. Its IUPAC name is 2-(chloromethyl)-5-phenyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(chloromethyl)-5-phenyl-1,3,4-thiadiazole
PubChem CID12514511
Molecular FormulaC9H7ClN2S
Molecular Weight210.69 g/mol
Exact Mass210.00
IUPAC Name2-(chloromethyl)-5-phenyl-1,3,4-thiadiazole
SMILESClCc1nnc(-c2ccccc2)s1
InChIInChI=1S/C9H7ClN2S/c10-6-8-11-12-9(13-8)7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyZCKLQRJGNGUAER-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 2-(chloromethyl)-5-phenyl-1,3,4-thiadiazole?
The IUPAC name of 2-(chloromethyl)-5-phenyl-1,3,4-thiadiazole (CID 12514511) is 2-(chloromethyl)-5-phenyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-(chloromethyl)-5-phenyl-1,3,4-thiadiazole?
The canonical SMILES for 2-(chloromethyl)-5-phenyl-1,3,4-thiadiazole is ClCc1nnc(-c2ccccc2)s1.
What is the InChIKey of 2-(chloromethyl)-5-phenyl-1,3,4-thiadiazole?
The InChIKey is ZCKLQRJGNGUAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN2S/c10-6-8-11-12-9(13-8)7-4-2-1-3-5-7/h1-5H,6H2.
What are the key properties of 2-(chloromethyl)-5-phenyl-1,3,4-thiadiazole?
2-(chloromethyl)-5-phenyl-1,3,4-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 2-(chloromethyl)-5-phenyl-1,3,4-thiadiazole is sourced from PubChem (CID 12514511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).