2-aminooxy-N-[2-(3-sulfanylpropoxy)ethyl]acetamide;octa-2,4,6-triyne

C15H22N2O3S — CID 160504996

IUPAC2-aminooxy-N-[2-(3-sulfanylpropoxy)ethyl]acetamide;octa-2,4,6-triyne
SMILESCC#CC#CC#CC.NOCC(=O)NCCOCCCS
InChIInChI=1S/C8H6.C7H16N2O3S/c1-3-5-7-8-6-4-2;8-12-6-7(10)9-2-4-11-3-1-5-13/h1-2H3;13H,1-6,8H2,(H,9,10)
InChIKeyQSGZEUOKPJXXNM-UHFFFAOYSA-N
MW310.42 g/mol
LogP0.37
Rot. Bonds8

About 2-aminooxy-N-[2-(3-sulfanylpropoxy)ethyl]acetamide;octa-2,4,6-triyne

2-aminooxy-N-[2-(3-sulfanylpropoxy)ethyl]acetamide;octa-2,4,6-triyne (PubChem CID 160504996) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is 2-aminooxy-N-[2-(3-sulfanylpropoxy)ethyl]acetamide;octa-2,4,6-triyne.

Molecular Properties

Compound Name2-aminooxy-N-[2-(3-sulfanylpropoxy)ethyl]acetamide;octa-2,4,6-triyne
PubChem CID160504996
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Name2-aminooxy-N-[2-(3-sulfanylpropoxy)ethyl]acetamide;octa-2,4,6-triyne
SMILESCC#CC#CC#CC.NOCC(=O)NCCOCCCS
InChIInChI=1S/C8H6.C7H16N2O3S/c1-3-5-7-8-6-4-2;8-12-6-7(10)9-2-4-11-3-1-5-13/h1-2H3;13H,1-6,8H2,(H,9,10)
InChIKeyQSGZEUOKPJXXNM-UHFFFAOYSA-N
XLogP0.37
TPSA73.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-[2-[2-[2-[(2-aminooxyacetyl)amino]ethylamino]-2-oxoethoxy]ethoxy]ethyl]propanamide
CID 144635038
2-aminooxy-N-[2-[2-(3-oxopropoxy)ethoxy]ethyl]acetamide
CID 123264301
N-[2-[2-[2-[(2-aminooxyacetyl)amino]ethoxy]ethoxy]ethyl]pentacosa-10,12-diynamide
CID 141224382
CID 88883939
CID 88883939
tert-butyl N-[2-[2-[2-[2-[(2-aminooxyacetyl)amino]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]carbamate
CID 121257831
N-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-octadecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-16-sulfanylhexadecanamide
CID 101129520
N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-8-sulfanyloctanamide
CID 71381103
2-(3-sulfanylpropoxy)ethyl acetate
CID 171581130
N-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-2-methoxyacetamide
CID 155715449
3-[2-[2-[2-[2-[(2-aminooxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]-N-[1,3-bis(prop-2-ynoxy)-2-(prop-2-ynoxymethyl)propan-2-yl]propanamide
CID 172948584
2-ethoxy-N-[2-[2-[2-[2-[(2-ethoxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethyl]acetamide
CID 142043664
2-(3-sulfanylpropoxy)ethyl 2-methylprop-2-enoate
CID 89112339

Frequently Asked Questions

What is the IUPAC name of 2-aminooxy-N-[2-(3-sulfanylpropoxy)ethyl]acetamide;octa-2,4,6-triyne?
The IUPAC name of 2-aminooxy-N-[2-(3-sulfanylpropoxy)ethyl]acetamide;octa-2,4,6-triyne (CID 160504996) is 2-aminooxy-N-[2-(3-sulfanylpropoxy)ethyl]acetamide;octa-2,4,6-triyne.
What is the SMILES notation for 2-aminooxy-N-[2-(3-sulfanylpropoxy)ethyl]acetamide;octa-2,4,6-triyne?
The canonical SMILES for 2-aminooxy-N-[2-(3-sulfanylpropoxy)ethyl]acetamide;octa-2,4,6-triyne is CC#CC#CC#CC.NOCC(=O)NCCOCCCS.
What is the InChIKey of 2-aminooxy-N-[2-(3-sulfanylpropoxy)ethyl]acetamide;octa-2,4,6-triyne?
The InChIKey is QSGZEUOKPJXXNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6.C7H16N2O3S/c1-3-5-7-8-6-4-2;8-12-6-7(10)9-2-4-11-3-1-5-13/h1-2H3;13H,1-6,8H2,(H,9,10).
What are the key properties of 2-aminooxy-N-[2-(3-sulfanylpropoxy)ethyl]acetamide;octa-2,4,6-triyne?
2-aminooxy-N-[2-(3-sulfanylpropoxy)ethyl]acetamide;octa-2,4,6-triyne has a molecular weight of 310.42 g/mol, XLogP of 0.37, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminooxy-N-[2-(3-sulfanylpropoxy)ethyl]acetamide;octa-2,4,6-triyne is sourced from PubChem (CID 160504996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).