thiadiazol-4-ylmethyl propanoate

C6H8N2O2S — CID 131211856

IUPACthiadiazol-4-ylmethyl propanoate
SMILESCCC(=O)OCc1csnn1
InChIInChI=1S/C6H8N2O2S/c1-2-6(9)10-3-5-4-11-8-7-5/h4H,2-3H2,1H3
InChIKeyIFTDEPMGVNVTKB-UHFFFAOYSA-N
MW172.21 g/mol
LogP0.99
Rot. Bonds3

About thiadiazol-4-ylmethyl propanoate

thiadiazol-4-ylmethyl propanoate (PubChem CID 131211856) has the molecular formula C6H8N2O2S and a molecular weight of 172.21 g/mol. Its IUPAC name is thiadiazol-4-ylmethyl propanoate.

Molecular Properties

Compound Namethiadiazol-4-ylmethyl propanoate
PubChem CID131211856
Molecular FormulaC6H8N2O2S
Molecular Weight172.21 g/mol
Exact Mass172.03
IUPAC Namethiadiazol-4-ylmethyl propanoate
SMILESCCC(=O)OCc1csnn1
InChIInChI=1S/C6H8N2O2S/c1-2-6(9)10-3-5-4-11-8-7-5/h4H,2-3H2,1H3
InChIKeyIFTDEPMGVNVTKB-UHFFFAOYSA-N
XLogP0.99
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.21
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of thiadiazol-4-ylmethyl propanoate?
The IUPAC name of thiadiazol-4-ylmethyl propanoate (CID 131211856) is thiadiazol-4-ylmethyl propanoate.
What is the SMILES notation for thiadiazol-4-ylmethyl propanoate?
The canonical SMILES for thiadiazol-4-ylmethyl propanoate is CCC(=O)OCc1csnn1.
What is the InChIKey of thiadiazol-4-ylmethyl propanoate?
The InChIKey is IFTDEPMGVNVTKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O2S/c1-2-6(9)10-3-5-4-11-8-7-5/h4H,2-3H2,1H3.
What are the key properties of thiadiazol-4-ylmethyl propanoate?
thiadiazol-4-ylmethyl propanoate has a molecular weight of 172.21 g/mol, XLogP of 0.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for thiadiazol-4-ylmethyl propanoate is sourced from PubChem (CID 131211856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).