propyl thiadiazole-5-carboxylate

C6H8N2O2S — CID 63297001

IUPACpropyl thiadiazole-5-carboxylate
SMILESCCCOC(=O)c1cnns1
InChIInChI=1S/C6H8N2O2S/c1-2-3-10-6(9)5-4-7-8-11-5/h4H,2-3H2,1H3
InChIKeyWMNFAWAITWKZOU-UHFFFAOYSA-N
MW172.21 g/mol
LogP1.10
Rot. Bonds3

About propyl thiadiazole-5-carboxylate

propyl thiadiazole-5-carboxylate (PubChem CID 63297001) has the molecular formula C6H8N2O2S and a molecular weight of 172.21 g/mol. Its IUPAC name is propyl thiadiazole-5-carboxylate.

Molecular Properties

Compound Namepropyl thiadiazole-5-carboxylate
PubChem CID63297001
Molecular FormulaC6H8N2O2S
Molecular Weight172.21 g/mol
Exact Mass172.03
IUPAC Namepropyl thiadiazole-5-carboxylate
SMILESCCCOC(=O)c1cnns1
InChIInChI=1S/C6H8N2O2S/c1-2-3-10-6(9)5-4-7-8-11-5/h4H,2-3H2,1H3
InChIKeyWMNFAWAITWKZOU-UHFFFAOYSA-N
XLogP1.10
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 ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propyl thiadiazole-5-carboxylate?
The IUPAC name of propyl thiadiazole-5-carboxylate (CID 63297001) is propyl thiadiazole-5-carboxylate.
What is the SMILES notation for propyl thiadiazole-5-carboxylate?
The canonical SMILES for propyl thiadiazole-5-carboxylate is CCCOC(=O)c1cnns1.
What is the InChIKey of propyl thiadiazole-5-carboxylate?
The InChIKey is WMNFAWAITWKZOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O2S/c1-2-3-10-6(9)5-4-7-8-11-5/h4H,2-3H2,1H3.
What are the key properties of propyl thiadiazole-5-carboxylate?
propyl thiadiazole-5-carboxylate has a molecular weight of 172.21 g/mol, XLogP of 1.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl thiadiazole-5-carboxylate is sourced from PubChem (CID 63297001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).