ethane;4-[3-(2-hydroxyethoxy)propylamino]butan-2-one;thiohydroxylamine

C13H34N2O3S — CID 142361446

IUPACethane;4-[3-(2-hydroxyethoxy)propylamino]butan-2-one;thiohydroxylamine
SMILESCC.CC.CC(=O)CCNCCCOCCO.NS
InChIInChI=1S/C9H19NO3.2C2H6.H3NS/c1-9(12)3-5-10-4-2-7-13-8-6-11;3*1-2/h10-11H,2-8H2,1H3;2*1-2H3;2H,1H2
InChIKeyQXNQYHXKRYOVMS-UHFFFAOYSA-N
MW298.49 g/mol
LogP1.80
Rot. Bonds9

About ethane;4-[3-(2-hydroxyethoxy)propylamino]butan-2-one;thiohydroxylamine

ethane;4-[3-(2-hydroxyethoxy)propylamino]butan-2-one;thiohydroxylamine (PubChem CID 142361446) has the molecular formula C13H34N2O3S and a molecular weight of 298.49 g/mol. Its IUPAC name is ethane;4-[3-(2-hydroxyethoxy)propylamino]butan-2-one;thiohydroxylamine.

Molecular Properties

Compound Nameethane;4-[3-(2-hydroxyethoxy)propylamino]butan-2-one;thiohydroxylamine
PubChem CID142361446
Molecular FormulaC13H34N2O3S
Molecular Weight298.49 g/mol
Exact Mass298.23
IUPAC Nameethane;4-[3-(2-hydroxyethoxy)propylamino]butan-2-one;thiohydroxylamine
SMILESCC.CC.CC(=O)CCNCCCOCCO.NS
InChIInChI=1S/C9H19NO3.2C2H6.H3NS/c1-9(12)3-5-10-4-2-7-13-8-6-11;3*1-2/h10-11H,2-8H2,1H3;2*1-2H3;2H,1H2
InChIKeyQXNQYHXKRYOVMS-UHFFFAOYSA-N
XLogP1.80
TPSA84.58 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.49
LogP ≤ 51.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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2-(2-hydroxyethoxy)ethyl 6-oxoheptanoate
CID 118889300
2-hydroxy-3-[3-(2-hydroxyethoxy)propylamino]-2-methylpropanoic acid
CID 106305482
1-[3-(3-hydroxypropoxy)propylamino]pentan-2-one
CID 139387762
4-[[11-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]undecylamino]methyl]heptane-2,6-dione
CID 89105130
2-[3-(2-propylsulfonylethylamino)propoxy]ethanol
CID 106309894
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CID 106309953

Frequently Asked Questions

What is the IUPAC name of ethane;4-[3-(2-hydroxyethoxy)propylamino]butan-2-one;thiohydroxylamine?
The IUPAC name of ethane;4-[3-(2-hydroxyethoxy)propylamino]butan-2-one;thiohydroxylamine (CID 142361446) is ethane;4-[3-(2-hydroxyethoxy)propylamino]butan-2-one;thiohydroxylamine.
What is the SMILES notation for ethane;4-[3-(2-hydroxyethoxy)propylamino]butan-2-one;thiohydroxylamine?
The canonical SMILES for ethane;4-[3-(2-hydroxyethoxy)propylamino]butan-2-one;thiohydroxylamine is CC.CC.CC(=O)CCNCCCOCCO.NS.
What is the InChIKey of ethane;4-[3-(2-hydroxyethoxy)propylamino]butan-2-one;thiohydroxylamine?
The InChIKey is QXNQYHXKRYOVMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO3.2C2H6.H3NS/c1-9(12)3-5-10-4-2-7-13-8-6-11;3*1-2/h10-11H,2-8H2,1H3;2*1-2H3;2H,1H2.
What are the key properties of ethane;4-[3-(2-hydroxyethoxy)propylamino]butan-2-one;thiohydroxylamine?
ethane;4-[3-(2-hydroxyethoxy)propylamino]butan-2-one;thiohydroxylamine has a molecular weight of 298.49 g/mol, XLogP of 1.80, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[3-(2-hydroxyethoxy)propylamino]butan-2-one;thiohydroxylamine is sourced from PubChem (CID 142361446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).