2-(5-tert-butyl-1,3,4-thiadiazol-2-yl)ethyl formate

C9H14N2O2S — CID 89433326

IUPAC2-(5-tert-butyl-1,3,4-thiadiazol-2-yl)ethyl formate
SMILESCC(C)(C)c1nnc(CCOC=O)s1
InChIInChI=1S/C9H14N2O2S/c1-9(2,3)8-11-10-7(14-8)4-5-13-6-12/h6H,4-5H2,1-3H3
InChIKeyXWYMWILXNHMUBG-UHFFFAOYSA-N
MW214.29 g/mol
LogP1.55
Rot. Bonds4

About 2-(5-tert-butyl-1,3,4-thiadiazol-2-yl)ethyl formate

2-(5-tert-butyl-1,3,4-thiadiazol-2-yl)ethyl formate (PubChem CID 89433326) has the molecular formula C9H14N2O2S and a molecular weight of 214.29 g/mol. Its IUPAC name is 2-(5-tert-butyl-1,3,4-thiadiazol-2-yl)ethyl formate.

Molecular Properties

Compound Name2-(5-tert-butyl-1,3,4-thiadiazol-2-yl)ethyl formate
PubChem CID89433326
Molecular FormulaC9H14N2O2S
Molecular Weight214.29 g/mol
Exact Mass214.08
IUPAC Name2-(5-tert-butyl-1,3,4-thiadiazol-2-yl)ethyl formate
SMILESCC(C)(C)c1nnc(CCOC=O)s1
InChIInChI=1S/C9H14N2O2S/c1-9(2,3)8-11-10-7(14-8)4-5-13-6-12/h6H,4-5H2,1-3H3
InChIKeyXWYMWILXNHMUBG-UHFFFAOYSA-N
XLogP1.55
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-tert-butyl-1,3,4-thiadiazol-2-yl)ethyl formate?
The IUPAC name of 2-(5-tert-butyl-1,3,4-thiadiazol-2-yl)ethyl formate (CID 89433326) is 2-(5-tert-butyl-1,3,4-thiadiazol-2-yl)ethyl formate.
What is the SMILES notation for 2-(5-tert-butyl-1,3,4-thiadiazol-2-yl)ethyl formate?
The canonical SMILES for 2-(5-tert-butyl-1,3,4-thiadiazol-2-yl)ethyl formate is CC(C)(C)c1nnc(CCOC=O)s1.
What is the InChIKey of 2-(5-tert-butyl-1,3,4-thiadiazol-2-yl)ethyl formate?
The InChIKey is XWYMWILXNHMUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2S/c1-9(2,3)8-11-10-7(14-8)4-5-13-6-12/h6H,4-5H2,1-3H3.
What are the key properties of 2-(5-tert-butyl-1,3,4-thiadiazol-2-yl)ethyl formate?
2-(5-tert-butyl-1,3,4-thiadiazol-2-yl)ethyl formate has a molecular weight of 214.29 g/mol, XLogP of 1.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-tert-butyl-1,3,4-thiadiazol-2-yl)ethyl formate is sourced from PubChem (CID 89433326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).