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

C4H5ClN2OS — CID 19832748

IUPAC3-(chloromethyl)-5-methoxy-1,2,4-thiadiazole
SMILESCOc1nc(CCl)ns1
InChIInChI=1S/C4H5ClN2OS/c1-8-4-6-3(2-5)7-9-4/h2H2,1H3
InChIKeyBWTOEZADSWVDKF-UHFFFAOYSA-N
MW164.62 g/mol
LogP1.29
Rot. Bonds2

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

3-(chloromethyl)-5-methoxy-1,2,4-thiadiazole (PubChem CID 19832748) has the molecular formula C4H5ClN2OS and a molecular weight of 164.62 g/mol. Its IUPAC name is 3-(chloromethyl)-5-methoxy-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-(chloromethyl)-5-methoxy-1,2,4-thiadiazole
PubChem CID19832748
Molecular FormulaC4H5ClN2OS
Molecular Weight164.62 g/mol
Exact Mass163.98
IUPAC Name3-(chloromethyl)-5-methoxy-1,2,4-thiadiazole
SMILESCOc1nc(CCl)ns1
InChIInChI=1S/C4H5ClN2OS/c1-8-4-6-3(2-5)7-9-4/h2H2,1H3
InChIKeyBWTOEZADSWVDKF-UHFFFAOYSA-N
XLogP1.29
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.62
LogP ≤ 51.29
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-methoxy-1,2,4-thiadiazole?
The IUPAC name of 3-(chloromethyl)-5-methoxy-1,2,4-thiadiazole (CID 19832748) is 3-(chloromethyl)-5-methoxy-1,2,4-thiadiazole.
What is the SMILES notation for 3-(chloromethyl)-5-methoxy-1,2,4-thiadiazole?
The canonical SMILES for 3-(chloromethyl)-5-methoxy-1,2,4-thiadiazole is COc1nc(CCl)ns1.
What is the InChIKey of 3-(chloromethyl)-5-methoxy-1,2,4-thiadiazole?
The InChIKey is BWTOEZADSWVDKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5ClN2OS/c1-8-4-6-3(2-5)7-9-4/h2H2,1H3.
What are the key properties of 3-(chloromethyl)-5-methoxy-1,2,4-thiadiazole?
3-(chloromethyl)-5-methoxy-1,2,4-thiadiazole has a molecular weight of 164.62 g/mol, XLogP of 1.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-5-methoxy-1,2,4-thiadiazole is sourced from PubChem (CID 19832748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).