5-(3-methylsulfanylazepan-1-yl)pyridine-2-carbonitrile

C13H17N3S — CID 133395003

IUPAC5-(3-methylsulfanylazepan-1-yl)pyridine-2-carbonitrile
SMILESCSC1CCCCN(c2ccc(C#N)nc2)C1
InChIInChI=1S/C13H17N3S/c1-17-13-4-2-3-7-16(10-13)12-6-5-11(8-14)15-9-12/h5-6,9,13H,2-4,7,10H2,1H3
InChIKeyIDIHDNUEAAWMAS-UHFFFAOYSA-N
MW247.37 g/mol
LogP2.68
Rot. Bonds2

About 5-(3-methylsulfanylazepan-1-yl)pyridine-2-carbonitrile

5-(3-methylsulfanylazepan-1-yl)pyridine-2-carbonitrile (PubChem CID 133395003) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is 5-(3-methylsulfanylazepan-1-yl)pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-(3-methylsulfanylazepan-1-yl)pyridine-2-carbonitrile
PubChem CID133395003
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC Name5-(3-methylsulfanylazepan-1-yl)pyridine-2-carbonitrile
SMILESCSC1CCCCN(c2ccc(C#N)nc2)C1
InChIInChI=1S/C13H17N3S/c1-17-13-4-2-3-7-16(10-13)12-6-5-11(8-14)15-9-12/h5-6,9,13H,2-4,7,10H2,1H3
InChIKeyIDIHDNUEAAWMAS-UHFFFAOYSA-N
XLogP2.68
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3-methylsulfanylazepan-1-yl)pyridine-2-carbonitrile?
The IUPAC name of 5-(3-methylsulfanylazepan-1-yl)pyridine-2-carbonitrile (CID 133395003) is 5-(3-methylsulfanylazepan-1-yl)pyridine-2-carbonitrile.
What is the SMILES notation for 5-(3-methylsulfanylazepan-1-yl)pyridine-2-carbonitrile?
The canonical SMILES for 5-(3-methylsulfanylazepan-1-yl)pyridine-2-carbonitrile is CSC1CCCCN(c2ccc(C#N)nc2)C1.
What is the InChIKey of 5-(3-methylsulfanylazepan-1-yl)pyridine-2-carbonitrile?
The InChIKey is IDIHDNUEAAWMAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S/c1-17-13-4-2-3-7-16(10-13)12-6-5-11(8-14)15-9-12/h5-6,9,13H,2-4,7,10H2,1H3.
What are the key properties of 5-(3-methylsulfanylazepan-1-yl)pyridine-2-carbonitrile?
5-(3-methylsulfanylazepan-1-yl)pyridine-2-carbonitrile has a molecular weight of 247.37 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylsulfanylazepan-1-yl)pyridine-2-carbonitrile is sourced from PubChem (CID 133395003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).