butyl thiadiazole-5-carboxylate

C7H10N2O2S — CID 78929571

IUPACbutyl thiadiazole-5-carboxylate
SMILESCCCCOC(=O)c1cnns1
InChIInChI=1S/C7H10N2O2S/c1-2-3-4-11-7(10)6-5-8-9-12-6/h5H,2-4H2,1H3
InChIKeyPYDNWOQIOFQVJJ-UHFFFAOYSA-N
MW186.24 g/mol
LogP1.50
Rot. Bonds4

About butyl thiadiazole-5-carboxylate

butyl thiadiazole-5-carboxylate (PubChem CID 78929571) has the molecular formula C7H10N2O2S and a molecular weight of 186.24 g/mol. Its IUPAC name is butyl thiadiazole-5-carboxylate.

Molecular Properties

Compound Namebutyl thiadiazole-5-carboxylate
PubChem CID78929571
Molecular FormulaC7H10N2O2S
Molecular Weight186.24 g/mol
Exact Mass186.05
IUPAC Namebutyl thiadiazole-5-carboxylate
SMILESCCCCOC(=O)c1cnns1
InChIInChI=1S/C7H10N2O2S/c1-2-3-4-11-7(10)6-5-8-9-12-6/h5H,2-4H2,1H3
InChIKeyPYDNWOQIOFQVJJ-UHFFFAOYSA-N
XLogP1.50
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.24
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl thiadiazole-5-carboxylate?
The IUPAC name of butyl thiadiazole-5-carboxylate (CID 78929571) is butyl thiadiazole-5-carboxylate.
What is the SMILES notation for butyl thiadiazole-5-carboxylate?
The canonical SMILES for butyl thiadiazole-5-carboxylate is CCCCOC(=O)c1cnns1.
What is the InChIKey of butyl thiadiazole-5-carboxylate?
The InChIKey is PYDNWOQIOFQVJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O2S/c1-2-3-4-11-7(10)6-5-8-9-12-6/h5H,2-4H2,1H3.
What are the key properties of butyl thiadiazole-5-carboxylate?
butyl thiadiazole-5-carboxylate has a molecular weight of 186.24 g/mol, XLogP of 1.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl thiadiazole-5-carboxylate is sourced from PubChem (CID 78929571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).