1-(2-methylsulfanylbenzoyl)piperidine-4-carbonitrile

C14H16N2OS — CID 28665910

IUPAC1-(2-methylsulfanylbenzoyl)piperidine-4-carbonitrile
SMILESCSc1ccccc1C(=O)N1CCC(C#N)CC1
InChIInChI=1S/C14H16N2OS/c1-18-13-5-3-2-4-12(13)14(17)16-8-6-11(10-15)7-9-16/h2-5,11H,6-9H2,1H3
InChIKeyVCFFIKPLDLIGRB-UHFFFAOYSA-N
MW260.36 g/mol
LogP2.78
Rot. Bonds2

About 1-(2-methylsulfanylbenzoyl)piperidine-4-carbonitrile

1-(2-methylsulfanylbenzoyl)piperidine-4-carbonitrile (PubChem CID 28665910) has the molecular formula C14H16N2OS and a molecular weight of 260.36 g/mol. Its IUPAC name is 1-(2-methylsulfanylbenzoyl)piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-(2-methylsulfanylbenzoyl)piperidine-4-carbonitrile
PubChem CID28665910
Molecular FormulaC14H16N2OS
Molecular Weight260.36 g/mol
Exact Mass260.10
IUPAC Name1-(2-methylsulfanylbenzoyl)piperidine-4-carbonitrile
SMILESCSc1ccccc1C(=O)N1CCC(C#N)CC1
InChIInChI=1S/C14H16N2OS/c1-18-13-5-3-2-4-12(13)14(17)16-8-6-11(10-15)7-9-16/h2-5,11H,6-9H2,1H3
InChIKeyVCFFIKPLDLIGRB-UHFFFAOYSA-N
XLogP2.78
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylsulfanylbenzoyl)piperidine-4-carbonitrile?
The IUPAC name of 1-(2-methylsulfanylbenzoyl)piperidine-4-carbonitrile (CID 28665910) is 1-(2-methylsulfanylbenzoyl)piperidine-4-carbonitrile.
What is the SMILES notation for 1-(2-methylsulfanylbenzoyl)piperidine-4-carbonitrile?
The canonical SMILES for 1-(2-methylsulfanylbenzoyl)piperidine-4-carbonitrile is CSc1ccccc1C(=O)N1CCC(C#N)CC1.
What is the InChIKey of 1-(2-methylsulfanylbenzoyl)piperidine-4-carbonitrile?
The InChIKey is VCFFIKPLDLIGRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2OS/c1-18-13-5-3-2-4-12(13)14(17)16-8-6-11(10-15)7-9-16/h2-5,11H,6-9H2,1H3.
What are the key properties of 1-(2-methylsulfanylbenzoyl)piperidine-4-carbonitrile?
1-(2-methylsulfanylbenzoyl)piperidine-4-carbonitrile has a molecular weight of 260.36 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylsulfanylbenzoyl)piperidine-4-carbonitrile is sourced from PubChem (CID 28665910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).