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

C9H6Cl2N2S — CID 2769382

IUPAC2-(chloromethyl)-5-(4-chlorophenyl)-1,3,4-thiadiazole
SMILESClCc1nnc(-c2ccc(Cl)cc2)s1
InChIInChI=1S/C9H6Cl2N2S/c10-5-8-12-13-9(14-8)6-1-3-7(11)4-2-6/h1-4H,5H2
InChIKeyQJHYCCBKRALUJV-UHFFFAOYSA-N
MW245.13 g/mol
LogP3.60
Rot. Bonds2

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

2-(chloromethyl)-5-(4-chlorophenyl)-1,3,4-thiadiazole (PubChem CID 2769382) has the molecular formula C9H6Cl2N2S and a molecular weight of 245.13 g/mol. Its IUPAC name is 2-(chloromethyl)-5-(4-chlorophenyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(chloromethyl)-5-(4-chlorophenyl)-1,3,4-thiadiazole
PubChem CID2769382
Molecular FormulaC9H6Cl2N2S
Molecular Weight245.13 g/mol
Exact Mass243.96
IUPAC Name2-(chloromethyl)-5-(4-chlorophenyl)-1,3,4-thiadiazole
SMILESClCc1nnc(-c2ccc(Cl)cc2)s1
InChIInChI=1S/C9H6Cl2N2S/c10-5-8-12-13-9(14-8)6-1-3-7(11)4-2-6/h1-4H,5H2
InChIKeyQJHYCCBKRALUJV-UHFFFAOYSA-N
XLogP3.60
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.13
LogP ≤ 53.60
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-(4-chlorophenyl)-1,3,4-thiadiazole?
The IUPAC name of 2-(chloromethyl)-5-(4-chlorophenyl)-1,3,4-thiadiazole (CID 2769382) is 2-(chloromethyl)-5-(4-chlorophenyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-(chloromethyl)-5-(4-chlorophenyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-(chloromethyl)-5-(4-chlorophenyl)-1,3,4-thiadiazole is ClCc1nnc(-c2ccc(Cl)cc2)s1.
What is the InChIKey of 2-(chloromethyl)-5-(4-chlorophenyl)-1,3,4-thiadiazole?
The InChIKey is QJHYCCBKRALUJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl2N2S/c10-5-8-12-13-9(14-8)6-1-3-7(11)4-2-6/h1-4H,5H2.
What are the key properties of 2-(chloromethyl)-5-(4-chlorophenyl)-1,3,4-thiadiazole?
2-(chloromethyl)-5-(4-chlorophenyl)-1,3,4-thiadiazole has a molecular weight of 245.13 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-(4-chlorophenyl)-1,3,4-thiadiazole is sourced from PubChem (CID 2769382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).