2-[(4-methoxyphenyl)methylsulfanyl]-N-pentan-2-ylacetamide

C15H23NO2S — CID 2955548

IUPAC2-[(4-methoxyphenyl)methylsulfanyl]-N-pentan-2-ylacetamide
SMILESCCCC(C)NC(=O)CSCc1ccc(OC)cc1
InChIInChI=1S/C15H23NO2S/c1-4-5-12(2)16-15(17)11-19-10-13-6-8-14(18-3)9-7-13/h6-9,12H,4-5,10-11H2,1-3H3,(H,16,17)
InChIKeyMYPQAJRMVWLAIV-UHFFFAOYSA-N
MW281.42 g/mol
LogP3.23
Rot. Bonds8

About 2-[(4-methoxyphenyl)methylsulfanyl]-N-pentan-2-ylacetamide

2-[(4-methoxyphenyl)methylsulfanyl]-N-pentan-2-ylacetamide (PubChem CID 2955548) has the molecular formula C15H23NO2S and a molecular weight of 281.42 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methylsulfanyl]-N-pentan-2-ylacetamide.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methylsulfanyl]-N-pentan-2-ylacetamide
PubChem CID2955548
Molecular FormulaC15H23NO2S
Molecular Weight281.42 g/mol
Exact Mass281.14
IUPAC Name2-[(4-methoxyphenyl)methylsulfanyl]-N-pentan-2-ylacetamide
SMILESCCCC(C)NC(=O)CSCc1ccc(OC)cc1
InChIInChI=1S/C15H23NO2S/c1-4-5-12(2)16-15(17)11-19-10-13-6-8-14(18-3)9-7-13/h6-9,12H,4-5,10-11H2,1-3H3,(H,16,17)
InChIKeyMYPQAJRMVWLAIV-UHFFFAOYSA-N
XLogP3.23
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methylsulfanyl]-N-pentan-2-ylacetamide?
The IUPAC name of 2-[(4-methoxyphenyl)methylsulfanyl]-N-pentan-2-ylacetamide (CID 2955548) is 2-[(4-methoxyphenyl)methylsulfanyl]-N-pentan-2-ylacetamide.
What is the SMILES notation for 2-[(4-methoxyphenyl)methylsulfanyl]-N-pentan-2-ylacetamide?
The canonical SMILES for 2-[(4-methoxyphenyl)methylsulfanyl]-N-pentan-2-ylacetamide is CCCC(C)NC(=O)CSCc1ccc(OC)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methylsulfanyl]-N-pentan-2-ylacetamide?
The InChIKey is MYPQAJRMVWLAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2S/c1-4-5-12(2)16-15(17)11-19-10-13-6-8-14(18-3)9-7-13/h6-9,12H,4-5,10-11H2,1-3H3,(H,16,17).
What are the key properties of 2-[(4-methoxyphenyl)methylsulfanyl]-N-pentan-2-ylacetamide?
2-[(4-methoxyphenyl)methylsulfanyl]-N-pentan-2-ylacetamide has a molecular weight of 281.42 g/mol, XLogP of 3.23, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methylsulfanyl]-N-pentan-2-ylacetamide is sourced from PubChem (CID 2955548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).