4-(4-methylsulfanylazepan-1-yl)pyridine-2-carbonitrile

C13H17N3S — CID 114237214

IUPAC4-(4-methylsulfanylazepan-1-yl)pyridine-2-carbonitrile
SMILESCSC1CCCN(c2ccnc(C#N)c2)CC1
InChIInChI=1S/C13H17N3S/c1-17-13-3-2-7-16(8-5-13)12-4-6-15-11(9-12)10-14/h4,6,9,13H,2-3,5,7-8H2,1H3
InChIKeyDXJGUVBYTOZIFX-UHFFFAOYSA-N
MW247.37 g/mol
LogP2.68
Rot. Bonds2

About 4-(4-methylsulfanylazepan-1-yl)pyridine-2-carbonitrile

4-(4-methylsulfanylazepan-1-yl)pyridine-2-carbonitrile (PubChem CID 114237214) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is 4-(4-methylsulfanylazepan-1-yl)pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-(4-methylsulfanylazepan-1-yl)pyridine-2-carbonitrile
PubChem CID114237214
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC Name4-(4-methylsulfanylazepan-1-yl)pyridine-2-carbonitrile
SMILESCSC1CCCN(c2ccnc(C#N)c2)CC1
InChIInChI=1S/C13H17N3S/c1-17-13-3-2-7-16(8-5-13)12-4-6-15-11(9-12)10-14/h4,6,9,13H,2-3,5,7-8H2,1H3
InChIKeyDXJGUVBYTOZIFX-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 4-(4-methylsulfanylazepan-1-yl)pyridine-2-carbonitrile?
The IUPAC name of 4-(4-methylsulfanylazepan-1-yl)pyridine-2-carbonitrile (CID 114237214) is 4-(4-methylsulfanylazepan-1-yl)pyridine-2-carbonitrile.
What is the SMILES notation for 4-(4-methylsulfanylazepan-1-yl)pyridine-2-carbonitrile?
The canonical SMILES for 4-(4-methylsulfanylazepan-1-yl)pyridine-2-carbonitrile is CSC1CCCN(c2ccnc(C#N)c2)CC1.
What is the InChIKey of 4-(4-methylsulfanylazepan-1-yl)pyridine-2-carbonitrile?
The InChIKey is DXJGUVBYTOZIFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S/c1-17-13-3-2-7-16(8-5-13)12-4-6-15-11(9-12)10-14/h4,6,9,13H,2-3,5,7-8H2,1H3.
What are the key properties of 4-(4-methylsulfanylazepan-1-yl)pyridine-2-carbonitrile?
4-(4-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 4-(4-methylsulfanylazepan-1-yl)pyridine-2-carbonitrile is sourced from PubChem (CID 114237214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).