N-(3-methylbutan-2-yl)-2-[2-(4-methylphenoxy)ethylsulfanyl]acetamide

C16H25NO2S — CID 134016910

IUPACN-(3-methylbutan-2-yl)-2-[2-(4-methylphenoxy)ethylsulfanyl]acetamide
SMILESCc1ccc(OCCSCC(=O)NC(C)C(C)C)cc1
InChIInChI=1S/C16H25NO2S/c1-12(2)14(4)17-16(18)11-20-10-9-19-15-7-5-13(3)6-8-15/h5-8,12,14H,9-11H2,1-4H3,(H,17,18)
InChIKeyHSJIYNAUHZMJFC-UHFFFAOYSA-N
MW295.45 g/mol
LogP3.27
Rot. Bonds8

About N-(3-methylbutan-2-yl)-2-[2-(4-methylphenoxy)ethylsulfanyl]acetamide

N-(3-methylbutan-2-yl)-2-[2-(4-methylphenoxy)ethylsulfanyl]acetamide (PubChem CID 134016910) has the molecular formula C16H25NO2S and a molecular weight of 295.45 g/mol. Its IUPAC name is N-(3-methylbutan-2-yl)-2-[2-(4-methylphenoxy)ethylsulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-methylbutan-2-yl)-2-[2-(4-methylphenoxy)ethylsulfanyl]acetamide
PubChem CID134016910
Molecular FormulaC16H25NO2S
Molecular Weight295.45 g/mol
Exact Mass295.16
IUPAC NameN-(3-methylbutan-2-yl)-2-[2-(4-methylphenoxy)ethylsulfanyl]acetamide
SMILESCc1ccc(OCCSCC(=O)NC(C)C(C)C)cc1
InChIInChI=1S/C16H25NO2S/c1-12(2)14(4)17-16(18)11-20-10-9-19-15-7-5-13(3)6-8-15/h5-8,12,14H,9-11H2,1-4H3,(H,17,18)
InChIKeyHSJIYNAUHZMJFC-UHFFFAOYSA-N
XLogP3.27
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 53.27
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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Related Compounds

2-[2-(4-methylphenoxy)ethylsulfanyl]-N-(4-methylphenyl)acetamide
CID 7731594
2-[3-(4-methylphenoxy)propylsulfanyl]-N-(4-methylphenyl)acetamide
CID 7731597
N-(3-methylbutan-2-yl)-2-[1-(4-methylphenoxy)propan-2-ylamino]acetamide
CID 61489179
methyl 4-[[2-[2-(4-methylphenoxy)ethylsulfanyl]acetyl]amino]benzoate
CID 31543376
2-[2-(4-chlorophenoxy)ethylsulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 38958373
2-[3-(4-methylphenoxy)propylsulfanyl]-N-(3-methylphenyl)acetamide
CID 40545696
N-(4-hydroxy-3-methylbutan-2-yl)-3-(4-methylphenoxy)propanamide
CID 115770978
N-[1-(2-chlorophenyl)ethyl]-2-[2-(4-ethoxyphenoxy)ethylsulfanyl]acetamide
CID 43000850
(2S)-2-amino-3-[2-(4-methylphenoxy)ethylsulfanyl]propanoic acid
CID 93031279
N-[(2R)-3-methylbutan-2-yl]-2-[4-[4-[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethoxy]phenyl]sulfanylphenoxy]acetamide
CID 40785701
2-[(3,5-dimethylphenyl)methylsulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 94828776
methyl 2-[4-(4-methylphenoxy)butanoylamino]propanoate
CID 60638192

Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutan-2-yl)-2-[2-(4-methylphenoxy)ethylsulfanyl]acetamide?
The IUPAC name of N-(3-methylbutan-2-yl)-2-[2-(4-methylphenoxy)ethylsulfanyl]acetamide (CID 134016910) is N-(3-methylbutan-2-yl)-2-[2-(4-methylphenoxy)ethylsulfanyl]acetamide.
What is the SMILES notation for N-(3-methylbutan-2-yl)-2-[2-(4-methylphenoxy)ethylsulfanyl]acetamide?
The canonical SMILES for N-(3-methylbutan-2-yl)-2-[2-(4-methylphenoxy)ethylsulfanyl]acetamide is Cc1ccc(OCCSCC(=O)NC(C)C(C)C)cc1.
What is the InChIKey of N-(3-methylbutan-2-yl)-2-[2-(4-methylphenoxy)ethylsulfanyl]acetamide?
The InChIKey is HSJIYNAUHZMJFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2S/c1-12(2)14(4)17-16(18)11-20-10-9-19-15-7-5-13(3)6-8-15/h5-8,12,14H,9-11H2,1-4H3,(H,17,18).
What are the key properties of N-(3-methylbutan-2-yl)-2-[2-(4-methylphenoxy)ethylsulfanyl]acetamide?
N-(3-methylbutan-2-yl)-2-[2-(4-methylphenoxy)ethylsulfanyl]acetamide has a molecular weight of 295.45 g/mol, XLogP of 3.27, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutan-2-yl)-2-[2-(4-methylphenoxy)ethylsulfanyl]acetamide is sourced from PubChem (CID 134016910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).