N-(2-tert-butylsulfanylethyl)-2-(4-methylphenyl)sulfanylacetamide

C15H23NOS2 — CID 2289294

IUPACN-(2-tert-butylsulfanylethyl)-2-(4-methylphenyl)sulfanylacetamide
SMILESCc1ccc(SCC(=O)NCCSC(C)(C)C)cc1
InChIInChI=1S/C15H23NOS2/c1-12-5-7-13(8-6-12)18-11-14(17)16-9-10-19-15(2,3)4/h5-8H,9-11H2,1-4H3,(H,16,17)
InChIKeyJKQAPGJSHONVCL-UHFFFAOYSA-N
MW297.49 g/mol
LogP3.74
Rot. Bonds6

About N-(2-tert-butylsulfanylethyl)-2-(4-methylphenyl)sulfanylacetamide

N-(2-tert-butylsulfanylethyl)-2-(4-methylphenyl)sulfanylacetamide (PubChem CID 2289294) has the molecular formula C15H23NOS2 and a molecular weight of 297.49 g/mol. Its IUPAC name is N-(2-tert-butylsulfanylethyl)-2-(4-methylphenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-(2-tert-butylsulfanylethyl)-2-(4-methylphenyl)sulfanylacetamide
PubChem CID2289294
Molecular FormulaC15H23NOS2
Molecular Weight297.49 g/mol
Exact Mass297.12
IUPAC NameN-(2-tert-butylsulfanylethyl)-2-(4-methylphenyl)sulfanylacetamide
SMILESCc1ccc(SCC(=O)NCCSC(C)(C)C)cc1
InChIInChI=1S/C15H23NOS2/c1-12-5-7-13(8-6-12)18-11-14(17)16-9-10-19-15(2,3)4/h5-8H,9-11H2,1-4H3,(H,16,17)
InChIKeyJKQAPGJSHONVCL-UHFFFAOYSA-N
XLogP3.74
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.49
LogP ≤ 53.74
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-tert-butylsulfanylethyl)-2-(4-methylphenyl)sulfanylacetamide?
The IUPAC name of N-(2-tert-butylsulfanylethyl)-2-(4-methylphenyl)sulfanylacetamide (CID 2289294) is N-(2-tert-butylsulfanylethyl)-2-(4-methylphenyl)sulfanylacetamide.
What is the SMILES notation for N-(2-tert-butylsulfanylethyl)-2-(4-methylphenyl)sulfanylacetamide?
The canonical SMILES for N-(2-tert-butylsulfanylethyl)-2-(4-methylphenyl)sulfanylacetamide is Cc1ccc(SCC(=O)NCCSC(C)(C)C)cc1.
What is the InChIKey of N-(2-tert-butylsulfanylethyl)-2-(4-methylphenyl)sulfanylacetamide?
The InChIKey is JKQAPGJSHONVCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NOS2/c1-12-5-7-13(8-6-12)18-11-14(17)16-9-10-19-15(2,3)4/h5-8H,9-11H2,1-4H3,(H,16,17).
What are the key properties of N-(2-tert-butylsulfanylethyl)-2-(4-methylphenyl)sulfanylacetamide?
N-(2-tert-butylsulfanylethyl)-2-(4-methylphenyl)sulfanylacetamide has a molecular weight of 297.49 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butylsulfanylethyl)-2-(4-methylphenyl)sulfanylacetamide is sourced from PubChem (CID 2289294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).