2-but-2-enylsulfanyl-N-(2,6-dimethylphenyl)acetamide

C14H19NOS — CID 71878062

IUPAC2-but-2-enylsulfanyl-N-(2,6-dimethylphenyl)acetamide
SMILESCC=CCSCC(=O)Nc1c(C)cccc1C
InChIInChI=1S/C14H19NOS/c1-4-5-9-17-10-13(16)15-14-11(2)7-6-8-12(14)3/h4-8H,9-10H2,1-3H3,(H,15,16)
InChIKeyQMTHTUIZWIVNHS-UHFFFAOYSA-N
MW249.38 g/mol
LogP3.55
Rot. Bonds5

About 2-but-2-enylsulfanyl-N-(2,6-dimethylphenyl)acetamide

2-but-2-enylsulfanyl-N-(2,6-dimethylphenyl)acetamide (PubChem CID 71878062) has the molecular formula C14H19NOS and a molecular weight of 249.38 g/mol. Its IUPAC name is 2-but-2-enylsulfanyl-N-(2,6-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-but-2-enylsulfanyl-N-(2,6-dimethylphenyl)acetamide
PubChem CID71878062
Molecular FormulaC14H19NOS
Molecular Weight249.38 g/mol
Exact Mass249.12
IUPAC Name2-but-2-enylsulfanyl-N-(2,6-dimethylphenyl)acetamide
SMILESCC=CCSCC(=O)Nc1c(C)cccc1C
InChIInChI=1S/C14H19NOS/c1-4-5-9-17-10-13(16)15-14-11(2)7-6-8-12(14)3/h4-8H,9-10H2,1-3H3,(H,15,16)
InChIKeyQMTHTUIZWIVNHS-UHFFFAOYSA-N
XLogP3.55
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[4-(2,6-dimethylanilino)-4-oxobutyl]sulfanylacetic acid
CID 44784956
2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
CID 967041
[2-(2,6-dimethylanilino)-2-oxoethyl] thiocyanate
CID 5061616
N-(2,6-dimethylphenyl)-3-hydroxypropanamide
CID 82112001
3-[[2-[4-(2,6-dimethylanilino)-4-oxobutyl]sulfanylacetyl]amino]-N-methylbenzamide
CID 18289045
N-(2,6-dimethylphenyl)tetradecanamide
CID 54789598
N-(2-ethyl-6-methylphenyl)-2-[(2-methylphenyl)methylsulfanyl]acetamide
CID 893537
N-(2,6-dimethylphenyl)but-3-enamide
CID 90820575
N'-(2,6-dimethylphenyl)-N-(2-methylphenyl)propanediamide
CID 108952911
3-(2,6-dimethylanilino)-N-(2,6-dimethylphenyl)propanamide
CID 109035764
N-(2,6-dimethylphenyl)-2-[2-(4-methoxyphenoxy)ethylsulfanyl]acetamide
CID 31089301
N-(2,6-dimethylphenyl)-2-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]acetamide
CID 7654950

Frequently Asked Questions

What is the IUPAC name of 2-but-2-enylsulfanyl-N-(2,6-dimethylphenyl)acetamide?
The IUPAC name of 2-but-2-enylsulfanyl-N-(2,6-dimethylphenyl)acetamide (CID 71878062) is 2-but-2-enylsulfanyl-N-(2,6-dimethylphenyl)acetamide.
What is the SMILES notation for 2-but-2-enylsulfanyl-N-(2,6-dimethylphenyl)acetamide?
The canonical SMILES for 2-but-2-enylsulfanyl-N-(2,6-dimethylphenyl)acetamide is CC=CCSCC(=O)Nc1c(C)cccc1C.
What is the InChIKey of 2-but-2-enylsulfanyl-N-(2,6-dimethylphenyl)acetamide?
The InChIKey is QMTHTUIZWIVNHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NOS/c1-4-5-9-17-10-13(16)15-14-11(2)7-6-8-12(14)3/h4-8H,9-10H2,1-3H3,(H,15,16).
What are the key properties of 2-but-2-enylsulfanyl-N-(2,6-dimethylphenyl)acetamide?
2-but-2-enylsulfanyl-N-(2,6-dimethylphenyl)acetamide has a molecular weight of 249.38 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-2-enylsulfanyl-N-(2,6-dimethylphenyl)acetamide is sourced from PubChem (CID 71878062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).