pentyl thiadiazole-5-carboxylate

C8H12N2O2S — CID 174671714

IUPACpentyl thiadiazole-5-carboxylate
SMILESCCCCCOC(=O)c1cnns1
InChIInChI=1S/C8H12N2O2S/c1-2-3-4-5-12-8(11)7-6-9-10-13-7/h6H,2-5H2,1H3
InChIKeyYCNDBFIUTGUBLW-UHFFFAOYSA-N
MW200.26 g/mol
LogP1.89
Rot. Bonds5

About pentyl thiadiazole-5-carboxylate

pentyl thiadiazole-5-carboxylate (PubChem CID 174671714) has the molecular formula C8H12N2O2S and a molecular weight of 200.26 g/mol. Its IUPAC name is pentyl thiadiazole-5-carboxylate.

Molecular Properties

Compound Namepentyl thiadiazole-5-carboxylate
PubChem CID174671714
Molecular FormulaC8H12N2O2S
Molecular Weight200.26 g/mol
Exact Mass200.06
IUPAC Namepentyl thiadiazole-5-carboxylate
SMILESCCCCCOC(=O)c1cnns1
InChIInChI=1S/C8H12N2O2S/c1-2-3-4-5-12-8(11)7-6-9-10-13-7/h6H,2-5H2,1H3
InChIKeyYCNDBFIUTGUBLW-UHFFFAOYSA-N
XLogP1.89
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 51.89
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 pentyl thiadiazole-5-carboxylate?
The IUPAC name of pentyl thiadiazole-5-carboxylate (CID 174671714) is pentyl thiadiazole-5-carboxylate.
What is the SMILES notation for pentyl thiadiazole-5-carboxylate?
The canonical SMILES for pentyl thiadiazole-5-carboxylate is CCCCCOC(=O)c1cnns1.
What is the InChIKey of pentyl thiadiazole-5-carboxylate?
The InChIKey is YCNDBFIUTGUBLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2S/c1-2-3-4-5-12-8(11)7-6-9-10-13-7/h6H,2-5H2,1H3.
What are the key properties of pentyl thiadiazole-5-carboxylate?
pentyl thiadiazole-5-carboxylate has a molecular weight of 200.26 g/mol, XLogP of 1.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl thiadiazole-5-carboxylate is sourced from PubChem (CID 174671714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).