tert-butyl 2-cyano-2-(5-ethylsulfanyl-2-pyridinyl)acetate

C14H18N2O2S — CID 122704027

IUPACtert-butyl 2-cyano-2-(5-ethylsulfanyl-2-pyridinyl)acetate
SMILESCCSc1ccc(C(C#N)C(=O)OC(C)(C)C)nc1
InChIInChI=1S/C14H18N2O2S/c1-5-19-10-6-7-12(16-9-10)11(8-15)13(17)18-14(2,3)4/h6-7,9,11H,5H2,1-4H3
InChIKeyJSFQZGKDQDURBZ-UHFFFAOYSA-N
MW278.38 g/mol
LogP3.14
Rot. Bonds4

About tert-butyl 2-cyano-2-(5-ethylsulfanyl-2-pyridinyl)acetate

tert-butyl 2-cyano-2-(5-ethylsulfanyl-2-pyridinyl)acetate (PubChem CID 122704027) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is tert-butyl 2-cyano-2-(5-ethylsulfanyl-2-pyridinyl)acetate.

Molecular Properties

Compound Nametert-butyl 2-cyano-2-(5-ethylsulfanyl-2-pyridinyl)acetate
PubChem CID122704027
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC Nametert-butyl 2-cyano-2-(5-ethylsulfanyl-2-pyridinyl)acetate
SMILESCCSc1ccc(C(C#N)C(=O)OC(C)(C)C)nc1
InChIInChI=1S/C14H18N2O2S/c1-5-19-10-6-7-12(16-9-10)11(8-15)13(17)18-14(2,3)4/h6-7,9,11H,5H2,1-4H3
InChIKeyJSFQZGKDQDURBZ-UHFFFAOYSA-N
XLogP3.14
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 2-cyano-2-(pyridin-2-yl)acetate
CID 2842210
Methyl 2-(5-cyanopyridin-2-yl)acetate
CID 86719111
methyl (2S)-2-cyano-2-(5-cyano-2-pyridinyl)acetate
CID 52348369
Tert-butyl 2-cyano-2-(5-(trifluoromethyl)pyridin-2-yl)acetate
CID 22110103
Tert-butyl 2-cyano-2-(3-fluoropyridin-2-yl)acetate
CID 70925529
Ethyl 2,2-difluoro-2-(5-thiocyanatopyridin-2-yl)acetate
CID 118647002
Ethyl 2,2-difluoro-2-(5-(trifluoromethylthio)pyridin-2-yl)acetate
CID 118647085
Ethyl 2,2-difluoro-2-(3-methylsulfanylpyridin-2-yl)acetate
CID 138662899
Tert-butyl 2-[3-(benzenesulfonyl)-2-pyridinyl]-2-fluoroacetate
CID 140204278
Tert-butyl 2-cyano-2-fluoro-2-pyridin-2-ylacetate
CID 141105232
Methyl 2-[5-(trifluoromethyl)-2-pyridinyl]-2-(3,3,3-trifluoropropylsulfanyl)acetate
CID 143766948
Ethyl 2,2-difluoro-2-(3-methylsulfinyl-2-pyridinyl)acetate
CID 145445907

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-cyano-2-(5-ethylsulfanyl-2-pyridinyl)acetate?
The IUPAC name of tert-butyl 2-cyano-2-(5-ethylsulfanyl-2-pyridinyl)acetate (CID 122704027) is tert-butyl 2-cyano-2-(5-ethylsulfanyl-2-pyridinyl)acetate.
What is the SMILES notation for tert-butyl 2-cyano-2-(5-ethylsulfanyl-2-pyridinyl)acetate?
The canonical SMILES for tert-butyl 2-cyano-2-(5-ethylsulfanyl-2-pyridinyl)acetate is CCSc1ccc(C(C#N)C(=O)OC(C)(C)C)nc1.
What is the InChIKey of tert-butyl 2-cyano-2-(5-ethylsulfanyl-2-pyridinyl)acetate?
The InChIKey is JSFQZGKDQDURBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S/c1-5-19-10-6-7-12(16-9-10)11(8-15)13(17)18-14(2,3)4/h6-7,9,11H,5H2,1-4H3.
What are the key properties of tert-butyl 2-cyano-2-(5-ethylsulfanyl-2-pyridinyl)acetate?
tert-butyl 2-cyano-2-(5-ethylsulfanyl-2-pyridinyl)acetate has a molecular weight of 278.38 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-cyano-2-(5-ethylsulfanyl-2-pyridinyl)acetate is sourced from PubChem (CID 122704027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).