6-tert-butyl-2-(cyanomethylsulfanyl)-4-(furan-2-yl)pyridine-3-carbonitrile

C16H15N3OS — CID 660809

IUPAC6-tert-butyl-2-(cyanomethylsulfanyl)-4-(furan-2-yl)pyridine-3-carbonitrile
SMILESCC(C)(C)c1cc(-c2ccco2)c(C#N)c(SCC#N)n1
InChIInChI=1S/C16H15N3OS/c1-16(2,3)14-9-11(13-5-4-7-20-13)12(10-18)15(19-14)21-8-6-17/h4-5,7,9H,8H2,1-3H3
InChIKeyTYDANJRSIJWWDR-UHFFFAOYSA-N
MW297.38 g/mol
LogP4.13
Rot. Bonds3

About 6-tert-butyl-2-(cyanomethylsulfanyl)-4-(furan-2-yl)pyridine-3-carbonitrile

6-tert-butyl-2-(cyanomethylsulfanyl)-4-(furan-2-yl)pyridine-3-carbonitrile (PubChem CID 660809) has the molecular formula C16H15N3OS and a molecular weight of 297.38 g/mol. Its IUPAC name is 6-tert-butyl-2-(cyanomethylsulfanyl)-4-(furan-2-yl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-tert-butyl-2-(cyanomethylsulfanyl)-4-(furan-2-yl)pyridine-3-carbonitrile
PubChem CID660809
Molecular FormulaC16H15N3OS
Molecular Weight297.38 g/mol
Exact Mass297.09
IUPAC Name6-tert-butyl-2-(cyanomethylsulfanyl)-4-(furan-2-yl)pyridine-3-carbonitrile
SMILESCC(C)(C)c1cc(-c2ccco2)c(C#N)c(SCC#N)n1
InChIInChI=1S/C16H15N3OS/c1-16(2,3)14-9-11(13-5-4-7-20-13)12(10-18)15(19-14)21-8-6-17/h4-5,7,9H,8H2,1-3H3
InChIKeyTYDANJRSIJWWDR-UHFFFAOYSA-N
XLogP4.13
TPSA73.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-(cyanomethylsulfanyl)-4-(furan-2-yl)pyridine-3-carbonitrile?
The IUPAC name of 6-tert-butyl-2-(cyanomethylsulfanyl)-4-(furan-2-yl)pyridine-3-carbonitrile (CID 660809) is 6-tert-butyl-2-(cyanomethylsulfanyl)-4-(furan-2-yl)pyridine-3-carbonitrile.
What is the SMILES notation for 6-tert-butyl-2-(cyanomethylsulfanyl)-4-(furan-2-yl)pyridine-3-carbonitrile?
The canonical SMILES for 6-tert-butyl-2-(cyanomethylsulfanyl)-4-(furan-2-yl)pyridine-3-carbonitrile is CC(C)(C)c1cc(-c2ccco2)c(C#N)c(SCC#N)n1.
What is the InChIKey of 6-tert-butyl-2-(cyanomethylsulfanyl)-4-(furan-2-yl)pyridine-3-carbonitrile?
The InChIKey is TYDANJRSIJWWDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3OS/c1-16(2,3)14-9-11(13-5-4-7-20-13)12(10-18)15(19-14)21-8-6-17/h4-5,7,9H,8H2,1-3H3.
What are the key properties of 6-tert-butyl-2-(cyanomethylsulfanyl)-4-(furan-2-yl)pyridine-3-carbonitrile?
6-tert-butyl-2-(cyanomethylsulfanyl)-4-(furan-2-yl)pyridine-3-carbonitrile has a molecular weight of 297.38 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-(cyanomethylsulfanyl)-4-(furan-2-yl)pyridine-3-carbonitrile is sourced from PubChem (CID 660809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).