2-[2-(methylamino)ethyldisulfanyl]ethyl formate

C6H13NO2S2 — CID 89256338

IUPAC2-[2-(methylamino)ethyldisulfanyl]ethyl formate
SMILESCNCCSSCCOC=O
InChIInChI=1S/C6H13NO2S2/c1-7-2-4-10-11-5-3-9-6-8/h6-7H,2-5H2,1H3
InChIKeyMHXPNJGAXASJHE-UHFFFAOYSA-N
MW195.31 g/mol
LogP0.76
Rot. Bonds8

About 2-[2-(methylamino)ethyldisulfanyl]ethyl formate

2-[2-(methylamino)ethyldisulfanyl]ethyl formate (PubChem CID 89256338) has the molecular formula C6H13NO2S2 and a molecular weight of 195.31 g/mol. Its IUPAC name is 2-[2-(methylamino)ethyldisulfanyl]ethyl formate.

Molecular Properties

Compound Name2-[2-(methylamino)ethyldisulfanyl]ethyl formate
PubChem CID89256338
Molecular FormulaC6H13NO2S2
Molecular Weight195.31 g/mol
Exact Mass195.04
IUPAC Name2-[2-(methylamino)ethyldisulfanyl]ethyl formate
SMILESCNCCSSCCOC=O
InChIInChI=1S/C6H13NO2S2/c1-7-2-4-10-11-5-3-9-6-8/h6-7H,2-5H2,1H3
InChIKeyMHXPNJGAXASJHE-UHFFFAOYSA-N
XLogP0.76
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 2-[2-(methylamino)ethyldisulfanyl]ethyl formate?
The IUPAC name of 2-[2-(methylamino)ethyldisulfanyl]ethyl formate (CID 89256338) is 2-[2-(methylamino)ethyldisulfanyl]ethyl formate.
What is the SMILES notation for 2-[2-(methylamino)ethyldisulfanyl]ethyl formate?
The canonical SMILES for 2-[2-(methylamino)ethyldisulfanyl]ethyl formate is CNCCSSCCOC=O.
What is the InChIKey of 2-[2-(methylamino)ethyldisulfanyl]ethyl formate?
The InChIKey is MHXPNJGAXASJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO2S2/c1-7-2-4-10-11-5-3-9-6-8/h6-7H,2-5H2,1H3.
What are the key properties of 2-[2-(methylamino)ethyldisulfanyl]ethyl formate?
2-[2-(methylamino)ethyldisulfanyl]ethyl formate has a molecular weight of 195.31 g/mol, XLogP of 0.76, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(methylamino)ethyldisulfanyl]ethyl formate is sourced from PubChem (CID 89256338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).