2-dodecylsulfanyl-N-[4-(hydroperoxymethyl)phenyl]acetamide

C21H35NO3S — CID 54040343

IUPAC2-dodecylsulfanyl-N-[4-(hydroperoxymethyl)phenyl]acetamide
SMILESCCCCCCCCCCCCSCC(=O)Nc1ccc(COO)cc1
InChIInChI=1S/C21H35NO3S/c1-2-3-4-5-6-7-8-9-10-11-16-26-18-21(23)22-20-14-12-19(13-15-20)17-25-24/h12-15,24H,2-11,16-18H2,1H3,(H,22,23)
InChIKeyLLWFWLDPKQSWHE-UHFFFAOYSA-N
MW381.58 g/mol
LogP6.27
Rot. Bonds16

About 2-dodecylsulfanyl-N-[4-(hydroperoxymethyl)phenyl]acetamide

2-dodecylsulfanyl-N-[4-(hydroperoxymethyl)phenyl]acetamide (PubChem CID 54040343) has the molecular formula C21H35NO3S and a molecular weight of 381.58 g/mol. Its IUPAC name is 2-dodecylsulfanyl-N-[4-(hydroperoxymethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-dodecylsulfanyl-N-[4-(hydroperoxymethyl)phenyl]acetamide
PubChem CID54040343
Molecular FormulaC21H35NO3S
Molecular Weight381.58 g/mol
Exact Mass381.23
IUPAC Name2-dodecylsulfanyl-N-[4-(hydroperoxymethyl)phenyl]acetamide
SMILESCCCCCCCCCCCCSCC(=O)Nc1ccc(COO)cc1
InChIInChI=1S/C21H35NO3S/c1-2-3-4-5-6-7-8-9-10-11-16-26-18-21(23)22-20-14-12-19(13-15-20)17-25-24/h12-15,24H,2-11,16-18H2,1H3,(H,22,23)
InChIKeyLLWFWLDPKQSWHE-UHFFFAOYSA-N
XLogP6.27
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.58
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

N-[4-(2-formylhydrazinyl)phenyl]-2-heptylsulfanylacetamide
CID 71344097
2-(4-aminobutylsulfanyl)-N-(4-butylphenyl)acetamide
CID 82180180
2-[6-[2-(4-anilinoanilino)-2-oxoethyl]sulfanylhexylsulfanyl]-N-(4-anilinophenyl)acetamide
CID 126713457
2-[2-(4-butylanilino)-2-oxoethyl]sulfanylacetamide
CID 2228588
N-[4-amino-3-(trifluoromethyl)phenyl]-2-pentylsulfanylacetamide
CID 107748472
N-(3-acetamidophenyl)-2-butylsulfanylacetamide
CID 31858519
N-(4-aminophenyl)-4-pentylsulfanylbutanamide
CID 107748509
2-(4-aminobutylsulfanyl)-N-(4-methoxyphenyl)acetamide
CID 82180185
N-[2,6-di(propan-2-yl)phenyl]-2-octylsulfanylacetamide
CID 15817217
N-[4-(icosanoylamino)phenyl]icosanamide
CID 101291044
2-pentylsulfanylacetohydrazide
CID 107760927
2-[3-(4-methylphenoxy)propylsulfanyl]-N-(4-methylphenyl)acetamide
CID 7731597

Frequently Asked Questions

What is the IUPAC name of 2-dodecylsulfanyl-N-[4-(hydroperoxymethyl)phenyl]acetamide?
The IUPAC name of 2-dodecylsulfanyl-N-[4-(hydroperoxymethyl)phenyl]acetamide (CID 54040343) is 2-dodecylsulfanyl-N-[4-(hydroperoxymethyl)phenyl]acetamide.
What is the SMILES notation for 2-dodecylsulfanyl-N-[4-(hydroperoxymethyl)phenyl]acetamide?
The canonical SMILES for 2-dodecylsulfanyl-N-[4-(hydroperoxymethyl)phenyl]acetamide is CCCCCCCCCCCCSCC(=O)Nc1ccc(COO)cc1.
What is the InChIKey of 2-dodecylsulfanyl-N-[4-(hydroperoxymethyl)phenyl]acetamide?
The InChIKey is LLWFWLDPKQSWHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35NO3S/c1-2-3-4-5-6-7-8-9-10-11-16-26-18-21(23)22-20-14-12-19(13-15-20)17-25-24/h12-15,24H,2-11,16-18H2,1H3,(H,22,23).
What are the key properties of 2-dodecylsulfanyl-N-[4-(hydroperoxymethyl)phenyl]acetamide?
2-dodecylsulfanyl-N-[4-(hydroperoxymethyl)phenyl]acetamide has a molecular weight of 381.58 g/mol, XLogP of 6.27, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecylsulfanyl-N-[4-(hydroperoxymethyl)phenyl]acetamide is sourced from PubChem (CID 54040343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).