6-(2-methylpropyl)-2-phenacylsulfanylpyridine-3-carbonitrile

C18H18N2OS — CID 2253988

IUPAC6-(2-methylpropyl)-2-phenacylsulfanylpyridine-3-carbonitrile
SMILESCC(C)Cc1ccc(C#N)c(SCC(=O)c2ccccc2)n1
InChIInChI=1S/C18H18N2OS/c1-13(2)10-16-9-8-15(11-19)18(20-16)22-12-17(21)14-6-4-3-5-7-14/h3-9,13H,10,12H2,1-2H3
InChIKeyPTMNAZFLVUXUHZ-UHFFFAOYSA-N
MW310.42 g/mol
LogP4.13
Rot. Bonds6

About 6-(2-methylpropyl)-2-phenacylsulfanylpyridine-3-carbonitrile

6-(2-methylpropyl)-2-phenacylsulfanylpyridine-3-carbonitrile (PubChem CID 2253988) has the molecular formula C18H18N2OS and a molecular weight of 310.42 g/mol. Its IUPAC name is 6-(2-methylpropyl)-2-phenacylsulfanylpyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(2-methylpropyl)-2-phenacylsulfanylpyridine-3-carbonitrile
PubChem CID2253988
Molecular FormulaC18H18N2OS
Molecular Weight310.42 g/mol
Exact Mass310.11
IUPAC Name6-(2-methylpropyl)-2-phenacylsulfanylpyridine-3-carbonitrile
SMILESCC(C)Cc1ccc(C#N)c(SCC(=O)c2ccccc2)n1
InChIInChI=1S/C18H18N2OS/c1-13(2)10-16-9-8-15(11-19)18(20-16)22-12-17(21)14-6-4-3-5-7-14/h3-9,13H,10,12H2,1-2H3
InChIKeyPTMNAZFLVUXUHZ-UHFFFAOYSA-N
XLogP4.13
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(2-methylpropyl)-2-phenacylsulfanylpyridine-3-carbonitrile?
The IUPAC name of 6-(2-methylpropyl)-2-phenacylsulfanylpyridine-3-carbonitrile (CID 2253988) is 6-(2-methylpropyl)-2-phenacylsulfanylpyridine-3-carbonitrile.
What is the SMILES notation for 6-(2-methylpropyl)-2-phenacylsulfanylpyridine-3-carbonitrile?
The canonical SMILES for 6-(2-methylpropyl)-2-phenacylsulfanylpyridine-3-carbonitrile is CC(C)Cc1ccc(C#N)c(SCC(=O)c2ccccc2)n1.
What is the InChIKey of 6-(2-methylpropyl)-2-phenacylsulfanylpyridine-3-carbonitrile?
The InChIKey is PTMNAZFLVUXUHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2OS/c1-13(2)10-16-9-8-15(11-19)18(20-16)22-12-17(21)14-6-4-3-5-7-14/h3-9,13H,10,12H2,1-2H3.
What are the key properties of 6-(2-methylpropyl)-2-phenacylsulfanylpyridine-3-carbonitrile?
6-(2-methylpropyl)-2-phenacylsulfanylpyridine-3-carbonitrile has a molecular weight of 310.42 g/mol, XLogP of 4.13, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methylpropyl)-2-phenacylsulfanylpyridine-3-carbonitrile is sourced from PubChem (CID 2253988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).