tert-butyl 2-(3-methyl-1,2,4-thiadiazol-5-yl)acetate

C9H14N2O2S — CID 143658236

IUPACtert-butyl 2-(3-methyl-1,2,4-thiadiazol-5-yl)acetate
SMILESCc1nsc(CC(=O)OC(C)(C)C)n1
InChIInChI=1S/C9H14N2O2S/c1-6-10-7(14-11-6)5-8(12)13-9(2,3)4/h5H2,1-4H3
InChIKeyFVZNVBJQIZAWLQ-UHFFFAOYSA-N
MW214.29 g/mol
LogP1.73
Rot. Bonds2

About tert-butyl 2-(3-methyl-1,2,4-thiadiazol-5-yl)acetate

tert-butyl 2-(3-methyl-1,2,4-thiadiazol-5-yl)acetate (PubChem CID 143658236) has the molecular formula C9H14N2O2S and a molecular weight of 214.29 g/mol. Its IUPAC name is tert-butyl 2-(3-methyl-1,2,4-thiadiazol-5-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(3-methyl-1,2,4-thiadiazol-5-yl)acetate
PubChem CID143658236
Molecular FormulaC9H14N2O2S
Molecular Weight214.29 g/mol
Exact Mass214.08
IUPAC Nametert-butyl 2-(3-methyl-1,2,4-thiadiazol-5-yl)acetate
SMILESCc1nsc(CC(=O)OC(C)(C)C)n1
InChIInChI=1S/C9H14N2O2S/c1-6-10-7(14-11-6)5-8(12)13-9(2,3)4/h5H2,1-4H3
InChIKeyFVZNVBJQIZAWLQ-UHFFFAOYSA-N
XLogP1.73
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-methyl-1,2,4-thiadiazol-5-yl)acetate?
The IUPAC name of tert-butyl 2-(3-methyl-1,2,4-thiadiazol-5-yl)acetate (CID 143658236) is tert-butyl 2-(3-methyl-1,2,4-thiadiazol-5-yl)acetate.
What is the SMILES notation for tert-butyl 2-(3-methyl-1,2,4-thiadiazol-5-yl)acetate?
The canonical SMILES for tert-butyl 2-(3-methyl-1,2,4-thiadiazol-5-yl)acetate is Cc1nsc(CC(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl 2-(3-methyl-1,2,4-thiadiazol-5-yl)acetate?
The InChIKey is FVZNVBJQIZAWLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2S/c1-6-10-7(14-11-6)5-8(12)13-9(2,3)4/h5H2,1-4H3.
What are the key properties of tert-butyl 2-(3-methyl-1,2,4-thiadiazol-5-yl)acetate?
tert-butyl 2-(3-methyl-1,2,4-thiadiazol-5-yl)acetate has a molecular weight of 214.29 g/mol, XLogP of 1.73, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-methyl-1,2,4-thiadiazol-5-yl)acetate is sourced from PubChem (CID 143658236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).