3-[(4-methylsulfanylazepan-1-yl)methyl]benzonitrile

C15H20N2S — CID 114236948

IUPAC3-[(4-methylsulfanylazepan-1-yl)methyl]benzonitrile
SMILESCSC1CCCN(Cc2cccc(C#N)c2)CC1
InChIInChI=1S/C15H20N2S/c1-18-15-6-3-8-17(9-7-15)12-14-5-2-4-13(10-14)11-16/h2,4-5,10,15H,3,6-9,12H2,1H3
InChIKeyXPUYVICMKGOTMO-UHFFFAOYSA-N
MW260.41 g/mol
LogP3.28
Rot. Bonds3

About 3-[(4-methylsulfanylazepan-1-yl)methyl]benzonitrile

3-[(4-methylsulfanylazepan-1-yl)methyl]benzonitrile (PubChem CID 114236948) has the molecular formula C15H20N2S and a molecular weight of 260.41 g/mol. Its IUPAC name is 3-[(4-methylsulfanylazepan-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(4-methylsulfanylazepan-1-yl)methyl]benzonitrile
PubChem CID114236948
Molecular FormulaC15H20N2S
Molecular Weight260.41 g/mol
Exact Mass260.13
IUPAC Name3-[(4-methylsulfanylazepan-1-yl)methyl]benzonitrile
SMILESCSC1CCCN(Cc2cccc(C#N)c2)CC1
InChIInChI=1S/C15H20N2S/c1-18-15-6-3-8-17(9-7-15)12-14-5-2-4-13(10-14)11-16/h2,4-5,10,15H,3,6-9,12H2,1H3
InChIKeyXPUYVICMKGOTMO-UHFFFAOYSA-N
XLogP3.28
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.41
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylsulfanylazepan-1-yl)methyl]benzonitrile?
The IUPAC name of 3-[(4-methylsulfanylazepan-1-yl)methyl]benzonitrile (CID 114236948) is 3-[(4-methylsulfanylazepan-1-yl)methyl]benzonitrile.
What is the SMILES notation for 3-[(4-methylsulfanylazepan-1-yl)methyl]benzonitrile?
The canonical SMILES for 3-[(4-methylsulfanylazepan-1-yl)methyl]benzonitrile is CSC1CCCN(Cc2cccc(C#N)c2)CC1.
What is the InChIKey of 3-[(4-methylsulfanylazepan-1-yl)methyl]benzonitrile?
The InChIKey is XPUYVICMKGOTMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2S/c1-18-15-6-3-8-17(9-7-15)12-14-5-2-4-13(10-14)11-16/h2,4-5,10,15H,3,6-9,12H2,1H3.
What are the key properties of 3-[(4-methylsulfanylazepan-1-yl)methyl]benzonitrile?
3-[(4-methylsulfanylazepan-1-yl)methyl]benzonitrile has a molecular weight of 260.41 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylsulfanylazepan-1-yl)methyl]benzonitrile is sourced from PubChem (CID 114236948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).