ethyl 5-pent-1-ynyl-1,3,4-thiadiazole-2-carboxylate

C10H12N2O2S — CID 90325889

IUPACethyl 5-pent-1-ynyl-1,3,4-thiadiazole-2-carboxylate
SMILESCCCC#Cc1nnc(C(=O)OCC)s1
InChIInChI=1S/C10H12N2O2S/c1-3-5-6-7-8-11-12-9(15-8)10(13)14-4-2/h3-5H2,1-2H3
InChIKeyWAYBGAWPLCYMKD-UHFFFAOYSA-N
MW224.28 g/mol
LogP1.87
Rot. Bonds3

About ethyl 5-pent-1-ynyl-1,3,4-thiadiazole-2-carboxylate

ethyl 5-pent-1-ynyl-1,3,4-thiadiazole-2-carboxylate (PubChem CID 90325889) has the molecular formula C10H12N2O2S and a molecular weight of 224.28 g/mol. Its IUPAC name is ethyl 5-pent-1-ynyl-1,3,4-thiadiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-pent-1-ynyl-1,3,4-thiadiazole-2-carboxylate
PubChem CID90325889
Molecular FormulaC10H12N2O2S
Molecular Weight224.28 g/mol
Exact Mass224.06
IUPAC Nameethyl 5-pent-1-ynyl-1,3,4-thiadiazole-2-carboxylate
SMILESCCCC#Cc1nnc(C(=O)OCC)s1
InChIInChI=1S/C10H12N2O2S/c1-3-5-6-7-8-11-12-9(15-8)10(13)14-4-2/h3-5H2,1-2H3
InChIKeyWAYBGAWPLCYMKD-UHFFFAOYSA-N
XLogP1.87
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-pent-1-ynyl-1,3,4-thiadiazole-2-carboxylate?
The IUPAC name of ethyl 5-pent-1-ynyl-1,3,4-thiadiazole-2-carboxylate (CID 90325889) is ethyl 5-pent-1-ynyl-1,3,4-thiadiazole-2-carboxylate.
What is the SMILES notation for ethyl 5-pent-1-ynyl-1,3,4-thiadiazole-2-carboxylate?
The canonical SMILES for ethyl 5-pent-1-ynyl-1,3,4-thiadiazole-2-carboxylate is CCCC#Cc1nnc(C(=O)OCC)s1.
What is the InChIKey of ethyl 5-pent-1-ynyl-1,3,4-thiadiazole-2-carboxylate?
The InChIKey is WAYBGAWPLCYMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O2S/c1-3-5-6-7-8-11-12-9(15-8)10(13)14-4-2/h3-5H2,1-2H3.
What are the key properties of ethyl 5-pent-1-ynyl-1,3,4-thiadiazole-2-carboxylate?
ethyl 5-pent-1-ynyl-1,3,4-thiadiazole-2-carboxylate has a molecular weight of 224.28 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-pent-1-ynyl-1,3,4-thiadiazole-2-carboxylate is sourced from PubChem (CID 90325889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).