tert-butyl 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetate

C15H18N2O3S — CID 728682

IUPACtert-butyl 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetate
SMILESCC(=O)c1cc(C#N)c(SCC(=O)OC(C)(C)C)nc1C
InChIInChI=1S/C15H18N2O3S/c1-9-12(10(2)18)6-11(7-16)14(17-9)21-8-13(19)20-15(3,4)5/h6H,8H2,1-5H3
InChIKeyRBYBAYRGEKJMIW-UHFFFAOYSA-N
MW306.39 g/mol
LogP2.90
Rot. Bonds4

About tert-butyl 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetate

tert-butyl 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetate (PubChem CID 728682) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is tert-butyl 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetate
PubChem CID728682
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Nametert-butyl 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetate
SMILESCC(=O)c1cc(C#N)c(SCC(=O)OC(C)(C)C)nc1C
InChIInChI=1S/C15H18N2O3S/c1-9-12(10(2)18)6-11(7-16)14(17-9)21-8-13(19)20-15(3,4)5/h6H,8H2,1-5H3
InChIKeyRBYBAYRGEKJMIW-UHFFFAOYSA-N
XLogP2.90
TPSA80.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetate?
The IUPAC name of tert-butyl 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetate (CID 728682) is tert-butyl 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetate.
What is the SMILES notation for tert-butyl 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetate?
The canonical SMILES for tert-butyl 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetate is CC(=O)c1cc(C#N)c(SCC(=O)OC(C)(C)C)nc1C.
What is the InChIKey of tert-butyl 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetate?
The InChIKey is RBYBAYRGEKJMIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S/c1-9-12(10(2)18)6-11(7-16)14(17-9)21-8-13(19)20-15(3,4)5/h6H,8H2,1-5H3.
What are the key properties of tert-butyl 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetate?
tert-butyl 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetate has a molecular weight of 306.39 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetate is sourced from PubChem (CID 728682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).