ethyl 4-(1,3,4-thiadiazol-2-ylsulfanyl)butanoate

C8H12N2O2S2 — CID 90939166

IUPACethyl 4-(1,3,4-thiadiazol-2-ylsulfanyl)butanoate
SMILESCCOC(=O)CCCSc1nncs1
InChIInChI=1S/C8H12N2O2S2/c1-2-12-7(11)4-3-5-13-8-10-9-6-14-8/h6H,2-5H2,1H3
InChIKeyGUIOOANZSQZAPX-UHFFFAOYSA-N
MW232.33 g/mol
LogP1.97
Rot. Bonds6

About ethyl 4-(1,3,4-thiadiazol-2-ylsulfanyl)butanoate

ethyl 4-(1,3,4-thiadiazol-2-ylsulfanyl)butanoate (PubChem CID 90939166) has the molecular formula C8H12N2O2S2 and a molecular weight of 232.33 g/mol. Its IUPAC name is ethyl 4-(1,3,4-thiadiazol-2-ylsulfanyl)butanoate.

Molecular Properties

Compound Nameethyl 4-(1,3,4-thiadiazol-2-ylsulfanyl)butanoate
PubChem CID90939166
Molecular FormulaC8H12N2O2S2
Molecular Weight232.33 g/mol
Exact Mass232.03
IUPAC Nameethyl 4-(1,3,4-thiadiazol-2-ylsulfanyl)butanoate
SMILESCCOC(=O)CCCSc1nncs1
InChIInChI=1S/C8H12N2O2S2/c1-2-12-7(11)4-3-5-13-8-10-9-6-14-8/h6H,2-5H2,1H3
InChIKeyGUIOOANZSQZAPX-UHFFFAOYSA-N
XLogP1.97
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 ethyl 4-(1,3,4-thiadiazol-2-ylsulfanyl)butanoate?
The IUPAC name of ethyl 4-(1,3,4-thiadiazol-2-ylsulfanyl)butanoate (CID 90939166) is ethyl 4-(1,3,4-thiadiazol-2-ylsulfanyl)butanoate.
What is the SMILES notation for ethyl 4-(1,3,4-thiadiazol-2-ylsulfanyl)butanoate?
The canonical SMILES for ethyl 4-(1,3,4-thiadiazol-2-ylsulfanyl)butanoate is CCOC(=O)CCCSc1nncs1.
What is the InChIKey of ethyl 4-(1,3,4-thiadiazol-2-ylsulfanyl)butanoate?
The InChIKey is GUIOOANZSQZAPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2S2/c1-2-12-7(11)4-3-5-13-8-10-9-6-14-8/h6H,2-5H2,1H3.
What are the key properties of ethyl 4-(1,3,4-thiadiazol-2-ylsulfanyl)butanoate?
ethyl 4-(1,3,4-thiadiazol-2-ylsulfanyl)butanoate has a molecular weight of 232.33 g/mol, XLogP of 1.97, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1,3,4-thiadiazol-2-ylsulfanyl)butanoate is sourced from PubChem (CID 90939166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).