2-(2-aminoethoxy)ethyl 2-thionitrosoacetate

C6H12N2O3S — CID 19373954

IUPAC2-(2-aminoethoxy)ethyl 2-thionitrosoacetate
SMILESNCCOCCOC(=O)CN=S
InChIInChI=1S/C6H12N2O3S/c7-1-2-10-3-4-11-6(9)5-8-12/h1-5,7H2
InChIKeyXJMBIKSFVXASHV-UHFFFAOYSA-N
MW192.24 g/mol
LogP-0.76
Rot. Bonds7

About 2-(2-aminoethoxy)ethyl 2-thionitrosoacetate

2-(2-aminoethoxy)ethyl 2-thionitrosoacetate (PubChem CID 19373954) has the molecular formula C6H12N2O3S and a molecular weight of 192.24 g/mol. Its IUPAC name is 2-(2-aminoethoxy)ethyl 2-thionitrosoacetate.

Molecular Properties

Compound Name2-(2-aminoethoxy)ethyl 2-thionitrosoacetate
PubChem CID19373954
Molecular FormulaC6H12N2O3S
Molecular Weight192.24 g/mol
Exact Mass192.06
IUPAC Name2-(2-aminoethoxy)ethyl 2-thionitrosoacetate
SMILESNCCOCCOC(=O)CN=S
InChIInChI=1S/C6H12N2O3S/c7-1-2-10-3-4-11-6(9)5-8-12/h1-5,7H2
InChIKeyXJMBIKSFVXASHV-UHFFFAOYSA-N
XLogP-0.76
TPSA73.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 5-0.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl carbamate
CID 118597467
9-[2-(2-aminoethoxy)ethoxy]-9-oxononanoic acid
CID 154032087
2-(2-aminoethoxy)ethyl 2-(methylsulfanylamino)acetate
CID 23187593
2-[2-(2-aminoethoxy)ethoxy]ethanamine;butanediamide
CID 87072841
2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethanamine;azane
CID 174533279
prop-2-enyl 3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoate
CID 88876776
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 53433573
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid
CID 155415114
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 119058379
3-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 122361149
2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 3-aminopropanoate
CID 169082303
methyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 100910535

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethoxy)ethyl 2-thionitrosoacetate?
The IUPAC name of 2-(2-aminoethoxy)ethyl 2-thionitrosoacetate (CID 19373954) is 2-(2-aminoethoxy)ethyl 2-thionitrosoacetate.
What is the SMILES notation for 2-(2-aminoethoxy)ethyl 2-thionitrosoacetate?
The canonical SMILES for 2-(2-aminoethoxy)ethyl 2-thionitrosoacetate is NCCOCCOC(=O)CN=S.
What is the InChIKey of 2-(2-aminoethoxy)ethyl 2-thionitrosoacetate?
The InChIKey is XJMBIKSFVXASHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O3S/c7-1-2-10-3-4-11-6(9)5-8-12/h1-5,7H2.
What are the key properties of 2-(2-aminoethoxy)ethyl 2-thionitrosoacetate?
2-(2-aminoethoxy)ethyl 2-thionitrosoacetate has a molecular weight of 192.24 g/mol, XLogP of -0.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethoxy)ethyl 2-thionitrosoacetate is sourced from PubChem (CID 19373954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).