5-chloro-3-(3-methoxypentan-3-yl)-1,2,4-thiadiazole

C8H13ClN2OS — CID 116782254

IUPAC5-chloro-3-(3-methoxypentan-3-yl)-1,2,4-thiadiazole
SMILESCCC(CC)(OC)c1nsc(Cl)n1
InChIInChI=1S/C8H13ClN2OS/c1-4-8(5-2,12-3)6-10-7(9)13-11-6/h4-5H2,1-3H3
InChIKeyUBCHULSBEWSSCF-UHFFFAOYSA-N
MW220.72 g/mol
LogP2.85
Rot. Bonds4

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

5-chloro-3-(3-methoxypentan-3-yl)-1,2,4-thiadiazole (PubChem CID 116782254) has the molecular formula C8H13ClN2OS and a molecular weight of 220.72 g/mol. Its IUPAC name is 5-chloro-3-(3-methoxypentan-3-yl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-chloro-3-(3-methoxypentan-3-yl)-1,2,4-thiadiazole
PubChem CID116782254
Molecular FormulaC8H13ClN2OS
Molecular Weight220.72 g/mol
Exact Mass220.04
IUPAC Name5-chloro-3-(3-methoxypentan-3-yl)-1,2,4-thiadiazole
SMILESCCC(CC)(OC)c1nsc(Cl)n1
InChIInChI=1S/C8H13ClN2OS/c1-4-8(5-2,12-3)6-10-7(9)13-11-6/h4-5H2,1-3H3
InChIKeyUBCHULSBEWSSCF-UHFFFAOYSA-N
XLogP2.85
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.72
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-chloro-3-(3-methoxypentan-3-yl)-1,2,4-thiadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(3-methoxypentan-3-yl)-1,2,4-thiadiazole?
The IUPAC name of 5-chloro-3-(3-methoxypentan-3-yl)-1,2,4-thiadiazole (CID 116782254) is 5-chloro-3-(3-methoxypentan-3-yl)-1,2,4-thiadiazole.
What is the SMILES notation for 5-chloro-3-(3-methoxypentan-3-yl)-1,2,4-thiadiazole?
The canonical SMILES for 5-chloro-3-(3-methoxypentan-3-yl)-1,2,4-thiadiazole is CCC(CC)(OC)c1nsc(Cl)n1.
What is the InChIKey of 5-chloro-3-(3-methoxypentan-3-yl)-1,2,4-thiadiazole?
The InChIKey is UBCHULSBEWSSCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClN2OS/c1-4-8(5-2,12-3)6-10-7(9)13-11-6/h4-5H2,1-3H3.
What are the key properties of 5-chloro-3-(3-methoxypentan-3-yl)-1,2,4-thiadiazole?
5-chloro-3-(3-methoxypentan-3-yl)-1,2,4-thiadiazole has a molecular weight of 220.72 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(3-methoxypentan-3-yl)-1,2,4-thiadiazole is sourced from PubChem (CID 116782254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).