3-pentan-3-yl-1,2,4-thiadiazole

C7H12N2S — CID 57084859

IUPAC3-pentan-3-yl-1,2,4-thiadiazole
SMILESCCC(CC)c1ncsn1
InChIInChI=1S/C7H12N2S/c1-3-6(4-2)7-8-5-10-9-7/h5-6H,3-4H2,1-2H3
InChIKeyGFZYHICPINOBCV-UHFFFAOYSA-N
MW156.25 g/mol
LogP2.44
Rot. Bonds3

About 3-pentan-3-yl-1,2,4-thiadiazole

3-pentan-3-yl-1,2,4-thiadiazole (PubChem CID 57084859) has the molecular formula C7H12N2S and a molecular weight of 156.25 g/mol. Its IUPAC name is 3-pentan-3-yl-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-pentan-3-yl-1,2,4-thiadiazole
PubChem CID57084859
Molecular FormulaC7H12N2S
Molecular Weight156.25 g/mol
Exact Mass156.07
IUPAC Name3-pentan-3-yl-1,2,4-thiadiazole
SMILESCCC(CC)c1ncsn1
InChIInChI=1S/C7H12N2S/c1-3-6(4-2)7-8-5-10-9-7/h5-6H,3-4H2,1-2H3
InChIKeyGFZYHICPINOBCV-UHFFFAOYSA-N
XLogP2.44
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.25
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-pentan-3-yl-1,2,4-thiadiazole?
The IUPAC name of 3-pentan-3-yl-1,2,4-thiadiazole (CID 57084859) is 3-pentan-3-yl-1,2,4-thiadiazole.
What is the SMILES notation for 3-pentan-3-yl-1,2,4-thiadiazole?
The canonical SMILES for 3-pentan-3-yl-1,2,4-thiadiazole is CCC(CC)c1ncsn1.
What is the InChIKey of 3-pentan-3-yl-1,2,4-thiadiazole?
The InChIKey is GFZYHICPINOBCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2S/c1-3-6(4-2)7-8-5-10-9-7/h5-6H,3-4H2,1-2H3.
What are the key properties of 3-pentan-3-yl-1,2,4-thiadiazole?
3-pentan-3-yl-1,2,4-thiadiazole has a molecular weight of 156.25 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentan-3-yl-1,2,4-thiadiazole is sourced from PubChem (CID 57084859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).