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

C5H7ClN2S — CID 23462341

IUPAC2-(chloromethyl)-5-ethyl-1,3,4-thiadiazole
SMILESCCc1nnc(CCl)s1
InChIInChI=1S/C5H7ClN2S/c1-2-4-7-8-5(3-6)9-4/h2-3H2,1H3
InChIKeyXNHADKNVHPSBHX-UHFFFAOYSA-N
MW162.65 g/mol
LogP1.84
Rot. Bonds2

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

2-(chloromethyl)-5-ethyl-1,3,4-thiadiazole (PubChem CID 23462341) has the molecular formula C5H7ClN2S and a molecular weight of 162.65 g/mol. Its IUPAC name is 2-(chloromethyl)-5-ethyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(chloromethyl)-5-ethyl-1,3,4-thiadiazole
PubChem CID23462341
Molecular FormulaC5H7ClN2S
Molecular Weight162.65 g/mol
Exact Mass162.00
IUPAC Name2-(chloromethyl)-5-ethyl-1,3,4-thiadiazole
SMILESCCc1nnc(CCl)s1
InChIInChI=1S/C5H7ClN2S/c1-2-4-7-8-5(3-6)9-4/h2-3H2,1H3
InChIKeyXNHADKNVHPSBHX-UHFFFAOYSA-N
XLogP1.84
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.65
LogP ≤ 51.84
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-ethyl-1,3,4-thiadiazole?
The IUPAC name of 2-(chloromethyl)-5-ethyl-1,3,4-thiadiazole (CID 23462341) is 2-(chloromethyl)-5-ethyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-(chloromethyl)-5-ethyl-1,3,4-thiadiazole?
The canonical SMILES for 2-(chloromethyl)-5-ethyl-1,3,4-thiadiazole is CCc1nnc(CCl)s1.
What is the InChIKey of 2-(chloromethyl)-5-ethyl-1,3,4-thiadiazole?
The InChIKey is XNHADKNVHPSBHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7ClN2S/c1-2-4-7-8-5(3-6)9-4/h2-3H2,1H3.
What are the key properties of 2-(chloromethyl)-5-ethyl-1,3,4-thiadiazole?
2-(chloromethyl)-5-ethyl-1,3,4-thiadiazole has a molecular weight of 162.65 g/mol, XLogP of 1.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-ethyl-1,3,4-thiadiazole is sourced from PubChem (CID 23462341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).