tert-butyl 2-pyrimidin-2-ylsulfanylpropanoate

C11H16N2O2S — CID 64688515

IUPACtert-butyl 2-pyrimidin-2-ylsulfanylpropanoate
SMILESCC(Sc1ncccn1)C(=O)OC(C)(C)C
InChIInChI=1S/C11H16N2O2S/c1-8(9(14)15-11(2,3)4)16-10-12-6-5-7-13-10/h5-8H,1-4H3
InChIKeySQOJJTMXZOHYCL-UHFFFAOYSA-N
MW240.33 g/mol
LogP2.30
Rot. Bonds3

About tert-butyl 2-pyrimidin-2-ylsulfanylpropanoate

tert-butyl 2-pyrimidin-2-ylsulfanylpropanoate (PubChem CID 64688515) has the molecular formula C11H16N2O2S and a molecular weight of 240.33 g/mol. Its IUPAC name is tert-butyl 2-pyrimidin-2-ylsulfanylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-pyrimidin-2-ylsulfanylpropanoate
PubChem CID64688515
Molecular FormulaC11H16N2O2S
Molecular Weight240.33 g/mol
Exact Mass240.09
IUPAC Nametert-butyl 2-pyrimidin-2-ylsulfanylpropanoate
SMILESCC(Sc1ncccn1)C(=O)OC(C)(C)C
InChIInChI=1S/C11H16N2O2S/c1-8(9(14)15-11(2,3)4)16-10-12-6-5-7-13-10/h5-8H,1-4H3
InChIKeySQOJJTMXZOHYCL-UHFFFAOYSA-N
XLogP2.30
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-pyrimidin-2-ylsulfanylpropanoate?
The IUPAC name of tert-butyl 2-pyrimidin-2-ylsulfanylpropanoate (CID 64688515) is tert-butyl 2-pyrimidin-2-ylsulfanylpropanoate.
What is the SMILES notation for tert-butyl 2-pyrimidin-2-ylsulfanylpropanoate?
The canonical SMILES for tert-butyl 2-pyrimidin-2-ylsulfanylpropanoate is CC(Sc1ncccn1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-pyrimidin-2-ylsulfanylpropanoate?
The InChIKey is SQOJJTMXZOHYCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2S/c1-8(9(14)15-11(2,3)4)16-10-12-6-5-7-13-10/h5-8H,1-4H3.
What are the key properties of tert-butyl 2-pyrimidin-2-ylsulfanylpropanoate?
tert-butyl 2-pyrimidin-2-ylsulfanylpropanoate has a molecular weight of 240.33 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-pyrimidin-2-ylsulfanylpropanoate is sourced from PubChem (CID 64688515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).