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

C7H11ClN2O2S — CID 86186895

IUPAC5-chloro-3-(diethoxymethyl)-1,2,4-thiadiazole
SMILESCCOC(OCC)c1nsc(Cl)n1
InChIInChI=1S/C7H11ClN2O2S/c1-3-11-6(12-4-2)5-9-7(8)13-10-5/h6H,3-4H2,1-2H3
InChIKeyDVOHNJWENWWKDX-UHFFFAOYSA-N
MW222.70 g/mol
LogP2.26
Rot. Bonds5

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

5-chloro-3-(diethoxymethyl)-1,2,4-thiadiazole (PubChem CID 86186895) has the molecular formula C7H11ClN2O2S and a molecular weight of 222.70 g/mol. Its IUPAC name is 5-chloro-3-(diethoxymethyl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-chloro-3-(diethoxymethyl)-1,2,4-thiadiazole
PubChem CID86186895
Molecular FormulaC7H11ClN2O2S
Molecular Weight222.70 g/mol
Exact Mass222.02
IUPAC Name5-chloro-3-(diethoxymethyl)-1,2,4-thiadiazole
SMILESCCOC(OCC)c1nsc(Cl)n1
InChIInChI=1S/C7H11ClN2O2S/c1-3-11-6(12-4-2)5-9-7(8)13-10-5/h6H,3-4H2,1-2H3
InChIKeyDVOHNJWENWWKDX-UHFFFAOYSA-N
XLogP2.26
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.70
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(diethoxymethyl)-1,2,4-thiadiazole?
The IUPAC name of 5-chloro-3-(diethoxymethyl)-1,2,4-thiadiazole (CID 86186895) is 5-chloro-3-(diethoxymethyl)-1,2,4-thiadiazole.
What is the SMILES notation for 5-chloro-3-(diethoxymethyl)-1,2,4-thiadiazole?
The canonical SMILES for 5-chloro-3-(diethoxymethyl)-1,2,4-thiadiazole is CCOC(OCC)c1nsc(Cl)n1.
What is the InChIKey of 5-chloro-3-(diethoxymethyl)-1,2,4-thiadiazole?
The InChIKey is DVOHNJWENWWKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClN2O2S/c1-3-11-6(12-4-2)5-9-7(8)13-10-5/h6H,3-4H2,1-2H3.
What are the key properties of 5-chloro-3-(diethoxymethyl)-1,2,4-thiadiazole?
5-chloro-3-(diethoxymethyl)-1,2,4-thiadiazole has a molecular weight of 222.70 g/mol, XLogP of 2.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(diethoxymethyl)-1,2,4-thiadiazole is sourced from PubChem (CID 86186895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).