N-(2-cyanoethyl)-2-(2,4,6-trimethylphenyl)sulfanylacetamide

C14H18N2OS — CID 24527618

IUPACN-(2-cyanoethyl)-2-(2,4,6-trimethylphenyl)sulfanylacetamide
SMILESCc1cc(C)c(SCC(=O)NCCC#N)c(C)c1
InChIInChI=1S/C14H18N2OS/c1-10-7-11(2)14(12(3)8-10)18-9-13(17)16-6-4-5-15/h7-8H,4,6,9H2,1-3H3,(H,16,17)
InChIKeyAJLVDQLARCRPJI-UHFFFAOYSA-N
MW262.38 g/mol
LogP2.73
Rot. Bonds5

About N-(2-cyanoethyl)-2-(2,4,6-trimethylphenyl)sulfanylacetamide

N-(2-cyanoethyl)-2-(2,4,6-trimethylphenyl)sulfanylacetamide (PubChem CID 24527618) has the molecular formula C14H18N2OS and a molecular weight of 262.38 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-(2,4,6-trimethylphenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-(2,4,6-trimethylphenyl)sulfanylacetamide
PubChem CID24527618
Molecular FormulaC14H18N2OS
Molecular Weight262.38 g/mol
Exact Mass262.11
IUPAC NameN-(2-cyanoethyl)-2-(2,4,6-trimethylphenyl)sulfanylacetamide
SMILESCc1cc(C)c(SCC(=O)NCCC#N)c(C)c1
InChIInChI=1S/C14H18N2OS/c1-10-7-11(2)14(12(3)8-10)18-9-13(17)16-6-4-5-15/h7-8H,4,6,9H2,1-3H3,(H,16,17)
InChIKeyAJLVDQLARCRPJI-UHFFFAOYSA-N
XLogP2.73
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-(2,4,6-trimethylphenyl)sulfanylacetamide?
The IUPAC name of N-(2-cyanoethyl)-2-(2,4,6-trimethylphenyl)sulfanylacetamide (CID 24527618) is N-(2-cyanoethyl)-2-(2,4,6-trimethylphenyl)sulfanylacetamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-(2,4,6-trimethylphenyl)sulfanylacetamide?
The canonical SMILES for N-(2-cyanoethyl)-2-(2,4,6-trimethylphenyl)sulfanylacetamide is Cc1cc(C)c(SCC(=O)NCCC#N)c(C)c1.
What is the InChIKey of N-(2-cyanoethyl)-2-(2,4,6-trimethylphenyl)sulfanylacetamide?
The InChIKey is AJLVDQLARCRPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2OS/c1-10-7-11(2)14(12(3)8-10)18-9-13(17)16-6-4-5-15/h7-8H,4,6,9H2,1-3H3,(H,16,17).
What are the key properties of N-(2-cyanoethyl)-2-(2,4,6-trimethylphenyl)sulfanylacetamide?
N-(2-cyanoethyl)-2-(2,4,6-trimethylphenyl)sulfanylacetamide has a molecular weight of 262.38 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2-(2,4,6-trimethylphenyl)sulfanylacetamide is sourced from PubChem (CID 24527618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).