ethyl 2-[2-(2-aminoethyldisulfanyl)ethylamino]acetate

C8H18N2O2S2 — CID 87359551

IUPACethyl 2-[2-(2-aminoethyldisulfanyl)ethylamino]acetate
SMILESCCOC(=O)CNCCSSCCN
InChIInChI=1S/C8H18N2O2S2/c1-2-12-8(11)7-10-4-6-14-13-5-3-9/h10H,2-7,9H2,1H3
InChIKeyOSSHKKVSMUVKNN-UHFFFAOYSA-N
MW238.38 g/mol
LogP0.48
Rot. Bonds9

About ethyl 2-[2-(2-aminoethyldisulfanyl)ethylamino]acetate

ethyl 2-[2-(2-aminoethyldisulfanyl)ethylamino]acetate (PubChem CID 87359551) has the molecular formula C8H18N2O2S2 and a molecular weight of 238.38 g/mol. Its IUPAC name is ethyl 2-[2-(2-aminoethyldisulfanyl)ethylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(2-aminoethyldisulfanyl)ethylamino]acetate
PubChem CID87359551
Molecular FormulaC8H18N2O2S2
Molecular Weight238.38 g/mol
Exact Mass238.08
IUPAC Nameethyl 2-[2-(2-aminoethyldisulfanyl)ethylamino]acetate
SMILESCCOC(=O)CNCCSSCCN
InChIInChI=1S/C8H18N2O2S2/c1-2-12-8(11)7-10-4-6-14-13-5-3-9/h10H,2-7,9H2,1H3
InChIKeyOSSHKKVSMUVKNN-UHFFFAOYSA-N
XLogP0.48
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.38
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(2-aminoethyldisulfanyl)ethylamino]acetate?
The IUPAC name of ethyl 2-[2-(2-aminoethyldisulfanyl)ethylamino]acetate (CID 87359551) is ethyl 2-[2-(2-aminoethyldisulfanyl)ethylamino]acetate.
What is the SMILES notation for ethyl 2-[2-(2-aminoethyldisulfanyl)ethylamino]acetate?
The canonical SMILES for ethyl 2-[2-(2-aminoethyldisulfanyl)ethylamino]acetate is CCOC(=O)CNCCSSCCN.
What is the InChIKey of ethyl 2-[2-(2-aminoethyldisulfanyl)ethylamino]acetate?
The InChIKey is OSSHKKVSMUVKNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2O2S2/c1-2-12-8(11)7-10-4-6-14-13-5-3-9/h10H,2-7,9H2,1H3.
What are the key properties of ethyl 2-[2-(2-aminoethyldisulfanyl)ethylamino]acetate?
ethyl 2-[2-(2-aminoethyldisulfanyl)ethylamino]acetate has a molecular weight of 238.38 g/mol, XLogP of 0.48, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(2-aminoethyldisulfanyl)ethylamino]acetate is sourced from PubChem (CID 87359551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).