N-(2-cyanoethyl)-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide

C15H20N2OS — CID 7892944

IUPACN-(2-cyanoethyl)-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide
SMILESCc1cc(C)c(C)c(SCC(=O)NCCC#N)c1C
InChIInChI=1S/C15H20N2OS/c1-10-8-11(2)13(4)15(12(10)3)19-9-14(18)17-7-5-6-16/h8H,5,7,9H2,1-4H3,(H,17,18)
InChIKeyXUHMAVDYYMBZFD-UHFFFAOYSA-N
MW276.41 g/mol
LogP3.04
Rot. Bonds5

About N-(2-cyanoethyl)-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide

N-(2-cyanoethyl)-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide (PubChem CID 7892944) has the molecular formula C15H20N2OS and a molecular weight of 276.41 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide
PubChem CID7892944
Molecular FormulaC15H20N2OS
Molecular Weight276.41 g/mol
Exact Mass276.13
IUPAC NameN-(2-cyanoethyl)-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide
SMILESCc1cc(C)c(C)c(SCC(=O)NCCC#N)c1C
InChIInChI=1S/C15H20N2OS/c1-10-8-11(2)13(4)15(12(10)3)19-9-14(18)17-7-5-6-16/h8H,5,7,9H2,1-4H3,(H,17,18)
InChIKeyXUHMAVDYYMBZFD-UHFFFAOYSA-N
XLogP3.04
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.41
LogP ≤ 53.04
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-(2,3,5,6-tetramethylphenyl)sulfanylacetamide?
The IUPAC name of N-(2-cyanoethyl)-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide (CID 7892944) is N-(2-cyanoethyl)-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide?
The canonical SMILES for N-(2-cyanoethyl)-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide is Cc1cc(C)c(C)c(SCC(=O)NCCC#N)c1C.
What is the InChIKey of N-(2-cyanoethyl)-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide?
The InChIKey is XUHMAVDYYMBZFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2OS/c1-10-8-11(2)13(4)15(12(10)3)19-9-14(18)17-7-5-6-16/h8H,5,7,9H2,1-4H3,(H,17,18).
What are the key properties of N-(2-cyanoethyl)-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide?
N-(2-cyanoethyl)-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide has a molecular weight of 276.41 g/mol, XLogP of 3.04, 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-(2,3,5,6-tetramethylphenyl)sulfanylacetamide is sourced from PubChem (CID 7892944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).