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

C13H19NO2S — CID 53279539

IUPAC2-[(4-methoxyphenyl)methylsulfanyl]-N-propan-2-ylacetamide
SMILESCOc1ccc(CSCC(=O)NC(C)C)cc1
InChIInChI=1S/C13H19NO2S/c1-10(2)14-13(15)9-17-8-11-4-6-12(16-3)7-5-11/h4-7,10H,8-9H2,1-3H3,(H,14,15)
InChIKeyMCJJAZGNILLIKT-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.45
Rot. Bonds6

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

2-[(4-methoxyphenyl)methylsulfanyl]-N-propan-2-ylacetamide (PubChem CID 53279539) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methylsulfanyl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methylsulfanyl]-N-propan-2-ylacetamide
PubChem CID53279539
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name2-[(4-methoxyphenyl)methylsulfanyl]-N-propan-2-ylacetamide
SMILESCOc1ccc(CSCC(=O)NC(C)C)cc1
InChIInChI=1S/C13H19NO2S/c1-10(2)14-13(15)9-17-8-11-4-6-12(16-3)7-5-11/h4-7,10H,8-9H2,1-3H3,(H,14,15)
InChIKeyMCJJAZGNILLIKT-UHFFFAOYSA-N
XLogP2.45
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-methoxyphenyl)methylsulfanyl]-N-methylacetamide
CID 53279533
2-(4-methoxyphenyl)-N-propan-2-ylacetamide
CID 813075
N-[(2R)-4-(4-methoxyphenyl)butan-2-yl]-2-(pyridin-4-ylmethylsulfanyl)acetamide
CID 94816754
N-cyclopentyl-2-[(4-methoxyphenyl)methylsulfanyl]acetamide
CID 53279549
N-(2-methoxyethyl)-2-[(4-methoxyphenyl)methylsulfanyl]acetamide
CID 53279569
N-[1-(3,4-dimethoxyphenyl)propyl]-2-[(4-methoxyphenyl)methylsulfanyl]acetamide
CID 132659077
2-[(4-methoxyphenyl)methylsulfanyl]acetyl chloride
CID 13273375
2-[(4-chlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylpropanamide
CID 132674686
(2S)-2-[(4-fluorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylpropanamide
CID 100684135
N-[(4-methoxyphenyl)methyl]-N'-propan-2-ylpropanediamide
CID 108940806
2-[(4-methoxyphenyl)methylsulfanyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 46766994
2-[(4-bromophenyl)methylsulfanyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 2971850

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methylsulfanyl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[(4-methoxyphenyl)methylsulfanyl]-N-propan-2-ylacetamide (CID 53279539) is 2-[(4-methoxyphenyl)methylsulfanyl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[(4-methoxyphenyl)methylsulfanyl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[(4-methoxyphenyl)methylsulfanyl]-N-propan-2-ylacetamide is COc1ccc(CSCC(=O)NC(C)C)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methylsulfanyl]-N-propan-2-ylacetamide?
The InChIKey is MCJJAZGNILLIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-10(2)14-13(15)9-17-8-11-4-6-12(16-3)7-5-11/h4-7,10H,8-9H2,1-3H3,(H,14,15).
What are the key properties of 2-[(4-methoxyphenyl)methylsulfanyl]-N-propan-2-ylacetamide?
2-[(4-methoxyphenyl)methylsulfanyl]-N-propan-2-ylacetamide has a molecular weight of 253.37 g/mol, XLogP of 2.45, 6 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-propan-2-ylacetamide is sourced from PubChem (CID 53279539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).