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

C3H2Cl2N2S — CID 20623658

IUPAC3-chloro-5-(chloromethyl)-1,2,4-thiadiazole
SMILESClCc1nc(Cl)ns1
InChIInChI=1S/C3H2Cl2N2S/c4-1-2-6-3(5)7-8-2/h1H2
InChIKeyHCXVNTRLOSDFNP-UHFFFAOYSA-N
MW169.04 g/mol
LogP1.93
Rot. Bonds1

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

3-chloro-5-(chloromethyl)-1,2,4-thiadiazole (PubChem CID 20623658) has the molecular formula C3H2Cl2N2S and a molecular weight of 169.04 g/mol. Its IUPAC name is 3-chloro-5-(chloromethyl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-chloro-5-(chloromethyl)-1,2,4-thiadiazole
PubChem CID20623658
Molecular FormulaC3H2Cl2N2S
Molecular Weight169.04 g/mol
Exact Mass167.93
IUPAC Name3-chloro-5-(chloromethyl)-1,2,4-thiadiazole
SMILESClCc1nc(Cl)ns1
InChIInChI=1S/C3H2Cl2N2S/c4-1-2-6-3(5)7-8-2/h1H2
InChIKeyHCXVNTRLOSDFNP-UHFFFAOYSA-N
XLogP1.93
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.04
LogP ≤ 51.93
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-chloro-5-(chloromethyl)-1,2,4-thiadiazole?
The IUPAC name of 3-chloro-5-(chloromethyl)-1,2,4-thiadiazole (CID 20623658) is 3-chloro-5-(chloromethyl)-1,2,4-thiadiazole.
What is the SMILES notation for 3-chloro-5-(chloromethyl)-1,2,4-thiadiazole?
The canonical SMILES for 3-chloro-5-(chloromethyl)-1,2,4-thiadiazole is ClCc1nc(Cl)ns1.
What is the InChIKey of 3-chloro-5-(chloromethyl)-1,2,4-thiadiazole?
The InChIKey is HCXVNTRLOSDFNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H2Cl2N2S/c4-1-2-6-3(5)7-8-2/h1H2.
What are the key properties of 3-chloro-5-(chloromethyl)-1,2,4-thiadiazole?
3-chloro-5-(chloromethyl)-1,2,4-thiadiazole has a molecular weight of 169.04 g/mol, XLogP of 1.93, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(chloromethyl)-1,2,4-thiadiazole is sourced from PubChem (CID 20623658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).