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

C8H12N2O2S2 — CID 54325907

IUPAC2-(1,3,4-thiadiazol-2-ylsulfanyl)ethyl 2-methylpropanoate
SMILESCC(C)C(=O)OCCSc1nncs1
InChIInChI=1S/C8H12N2O2S2/c1-6(2)7(11)12-3-4-13-8-10-9-5-14-8/h5-6H,3-4H2,1-2H3
InChIKeyXNXXXDGZMJEECE-UHFFFAOYSA-N
MW232.33 g/mol
LogP1.83
Rot. Bonds5

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

2-(1,3,4-thiadiazol-2-ylsulfanyl)ethyl 2-methylpropanoate (PubChem CID 54325907) has the molecular formula C8H12N2O2S2 and a molecular weight of 232.33 g/mol. Its IUPAC name is 2-(1,3,4-thiadiazol-2-ylsulfanyl)ethyl 2-methylpropanoate.

Molecular Properties

Compound Name2-(1,3,4-thiadiazol-2-ylsulfanyl)ethyl 2-methylpropanoate
PubChem CID54325907
Molecular FormulaC8H12N2O2S2
Molecular Weight232.33 g/mol
Exact Mass232.03
IUPAC Name2-(1,3,4-thiadiazol-2-ylsulfanyl)ethyl 2-methylpropanoate
SMILESCC(C)C(=O)OCCSc1nncs1
InChIInChI=1S/C8H12N2O2S2/c1-6(2)7(11)12-3-4-13-8-10-9-5-14-8/h5-6H,3-4H2,1-2H3
InChIKeyXNXXXDGZMJEECE-UHFFFAOYSA-N
XLogP1.83
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 51.83
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 2-(1,3,4-thiadiazol-2-ylsulfanyl)ethyl 2-methylpropanoate?
The IUPAC name of 2-(1,3,4-thiadiazol-2-ylsulfanyl)ethyl 2-methylpropanoate (CID 54325907) is 2-(1,3,4-thiadiazol-2-ylsulfanyl)ethyl 2-methylpropanoate.
What is the SMILES notation for 2-(1,3,4-thiadiazol-2-ylsulfanyl)ethyl 2-methylpropanoate?
The canonical SMILES for 2-(1,3,4-thiadiazol-2-ylsulfanyl)ethyl 2-methylpropanoate is CC(C)C(=O)OCCSc1nncs1.
What is the InChIKey of 2-(1,3,4-thiadiazol-2-ylsulfanyl)ethyl 2-methylpropanoate?
The InChIKey is XNXXXDGZMJEECE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2S2/c1-6(2)7(11)12-3-4-13-8-10-9-5-14-8/h5-6H,3-4H2,1-2H3.
What are the key properties of 2-(1,3,4-thiadiazol-2-ylsulfanyl)ethyl 2-methylpropanoate?
2-(1,3,4-thiadiazol-2-ylsulfanyl)ethyl 2-methylpropanoate has a molecular weight of 232.33 g/mol, XLogP of 1.83, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3,4-thiadiazol-2-ylsulfanyl)ethyl 2-methylpropanoate is sourced from PubChem (CID 54325907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).