O-[2-(2-aminoethoxy)ethyl] 3-(dimethylamino)propanethioate

C9H20N2O2S — CID 23187604

IUPACO-[2-(2-aminoethoxy)ethyl] 3-(dimethylamino)propanethioate
SMILESCN(C)CCC(=S)OCCOCCN
InChIInChI=1S/C9H20N2O2S/c1-11(2)5-3-9(14)13-8-7-12-6-4-10/h3-8,10H2,1-2H3
InChIKeyVNPSUJGSTYNHJM-UHFFFAOYSA-N
MW220.34 g/mol
LogP0.26
Rot. Bonds8

About O-[2-(2-aminoethoxy)ethyl] 3-(dimethylamino)propanethioate

O-[2-(2-aminoethoxy)ethyl] 3-(dimethylamino)propanethioate (PubChem CID 23187604) has the molecular formula C9H20N2O2S and a molecular weight of 220.34 g/mol. Its IUPAC name is O-[2-(2-aminoethoxy)ethyl] 3-(dimethylamino)propanethioate.

Molecular Properties

Compound NameO-[2-(2-aminoethoxy)ethyl] 3-(dimethylamino)propanethioate
PubChem CID23187604
Molecular FormulaC9H20N2O2S
Molecular Weight220.34 g/mol
Exact Mass220.12
IUPAC NameO-[2-(2-aminoethoxy)ethyl] 3-(dimethylamino)propanethioate
SMILESCN(C)CCC(=S)OCCOCCN
InChIInChI=1S/C9H20N2O2S/c1-11(2)5-3-9(14)13-8-7-12-6-4-10/h3-8,10H2,1-2H3
InChIKeyVNPSUJGSTYNHJM-UHFFFAOYSA-N
XLogP0.26
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.34
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethanamine
CID 58108235
3-(2-aminoethoxy)-N,N-dimethylpropan-1-amine
CID 56993773
2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethanamine;azane
CID 174533279
2-[2-[methanidyl(methyl)amino]ethoxy]ethanamine
CID 91305117
2-[2-[2-(dimethylamino)ethoxy]ethoxy]-N,N-dimethylethanamine;ethane
CID 168987783
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-N-methylpropanamide
CID 168897621
bis[2-(dimethylamino)ethoxy]methanethione
CID 88923851
carbamodithioic acid;N',N'-dimethylethane-1,2-diamine
CID 174232024
4-[2-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethoxy]ethoxy]-4-oxobutanoic acid
CID 21421399
2-(2-aminoethoxy)ethanamine;azane
CID 87273439
2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanamine
CID 18764651
CID 176727323
CID 176727323

Frequently Asked Questions

What is the IUPAC name of O-[2-(2-aminoethoxy)ethyl] 3-(dimethylamino)propanethioate?
The IUPAC name of O-[2-(2-aminoethoxy)ethyl] 3-(dimethylamino)propanethioate (CID 23187604) is O-[2-(2-aminoethoxy)ethyl] 3-(dimethylamino)propanethioate.
What is the SMILES notation for O-[2-(2-aminoethoxy)ethyl] 3-(dimethylamino)propanethioate?
The canonical SMILES for O-[2-(2-aminoethoxy)ethyl] 3-(dimethylamino)propanethioate is CN(C)CCC(=S)OCCOCCN.
What is the InChIKey of O-[2-(2-aminoethoxy)ethyl] 3-(dimethylamino)propanethioate?
The InChIKey is VNPSUJGSTYNHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2O2S/c1-11(2)5-3-9(14)13-8-7-12-6-4-10/h3-8,10H2,1-2H3.
What are the key properties of O-[2-(2-aminoethoxy)ethyl] 3-(dimethylamino)propanethioate?
O-[2-(2-aminoethoxy)ethyl] 3-(dimethylamino)propanethioate has a molecular weight of 220.34 g/mol, XLogP of 0.26, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-[2-(2-aminoethoxy)ethyl] 3-(dimethylamino)propanethioate is sourced from PubChem (CID 23187604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).