tert-butyl 3-(5-cyanopyrazin-2-yl)sulfanylpropanoate

C12H15N3O2S — CID 100710080

IUPACtert-butyl 3-(5-cyanopyrazin-2-yl)sulfanylpropanoate
SMILESCC(C)(C)OC(=O)CCSc1cnc(C#N)cn1
InChIInChI=1S/C12H15N3O2S/c1-12(2,3)17-11(16)4-5-18-10-8-14-9(6-13)7-15-10/h7-8H,4-5H2,1-3H3
InChIKeyIZONJTOWBMNJQR-UHFFFAOYSA-N
MW265.34 g/mol
LogP2.17
Rot. Bonds4

About tert-butyl 3-(5-cyanopyrazin-2-yl)sulfanylpropanoate

tert-butyl 3-(5-cyanopyrazin-2-yl)sulfanylpropanoate (PubChem CID 100710080) has the molecular formula C12H15N3O2S and a molecular weight of 265.34 g/mol. Its IUPAC name is tert-butyl 3-(5-cyanopyrazin-2-yl)sulfanylpropanoate.

Molecular Properties

Compound Nametert-butyl 3-(5-cyanopyrazin-2-yl)sulfanylpropanoate
PubChem CID100710080
Molecular FormulaC12H15N3O2S
Molecular Weight265.34 g/mol
Exact Mass265.09
IUPAC Nametert-butyl 3-(5-cyanopyrazin-2-yl)sulfanylpropanoate
SMILESCC(C)(C)OC(=O)CCSc1cnc(C#N)cn1
InChIInChI=1S/C12H15N3O2S/c1-12(2,3)17-11(16)4-5-18-10-8-14-9(6-13)7-15-10/h7-8H,4-5H2,1-3H3
InChIKeyIZONJTOWBMNJQR-UHFFFAOYSA-N
XLogP2.17
TPSA75.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(5-cyanopyrazin-2-yl)sulfanylpropanoate?
The IUPAC name of tert-butyl 3-(5-cyanopyrazin-2-yl)sulfanylpropanoate (CID 100710080) is tert-butyl 3-(5-cyanopyrazin-2-yl)sulfanylpropanoate.
What is the SMILES notation for tert-butyl 3-(5-cyanopyrazin-2-yl)sulfanylpropanoate?
The canonical SMILES for tert-butyl 3-(5-cyanopyrazin-2-yl)sulfanylpropanoate is CC(C)(C)OC(=O)CCSc1cnc(C#N)cn1.
What is the InChIKey of tert-butyl 3-(5-cyanopyrazin-2-yl)sulfanylpropanoate?
The InChIKey is IZONJTOWBMNJQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S/c1-12(2,3)17-11(16)4-5-18-10-8-14-9(6-13)7-15-10/h7-8H,4-5H2,1-3H3.
What are the key properties of tert-butyl 3-(5-cyanopyrazin-2-yl)sulfanylpropanoate?
tert-butyl 3-(5-cyanopyrazin-2-yl)sulfanylpropanoate has a molecular weight of 265.34 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(5-cyanopyrazin-2-yl)sulfanylpropanoate is sourced from PubChem (CID 100710080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).