2-(2-aminoethylsulfonyl)ethyl formate

C5H11NO4S — CID 57288433

IUPAC2-(2-aminoethylsulfonyl)ethyl formate
SMILESNCCS(=O)(=O)CCOC=O
InChIInChI=1S/C5H11NO4S/c6-1-3-11(8,9)4-2-10-5-7/h5H,1-4,6H2
InChIKeyVBPPJJVGQFLHRG-UHFFFAOYSA-N
MW181.21 g/mol
LogP-1.47
Rot. Bonds6

About 2-(2-aminoethylsulfonyl)ethyl formate

2-(2-aminoethylsulfonyl)ethyl formate (PubChem CID 57288433) has the molecular formula C5H11NO4S and a molecular weight of 181.21 g/mol. Its IUPAC name is 2-(2-aminoethylsulfonyl)ethyl formate.

Molecular Properties

Compound Name2-(2-aminoethylsulfonyl)ethyl formate
PubChem CID57288433
Molecular FormulaC5H11NO4S
Molecular Weight181.21 g/mol
Exact Mass181.04
IUPAC Name2-(2-aminoethylsulfonyl)ethyl formate
SMILESNCCS(=O)(=O)CCOC=O
InChIInChI=1S/C5H11NO4S/c6-1-3-11(8,9)4-2-10-5-7/h5H,1-4,6H2
InChIKeyVBPPJJVGQFLHRG-UHFFFAOYSA-N
XLogP-1.47
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.21
LogP ≤ 5-1.47
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethylsulfonyl)ethyl formate?
The IUPAC name of 2-(2-aminoethylsulfonyl)ethyl formate (CID 57288433) is 2-(2-aminoethylsulfonyl)ethyl formate.
What is the SMILES notation for 2-(2-aminoethylsulfonyl)ethyl formate?
The canonical SMILES for 2-(2-aminoethylsulfonyl)ethyl formate is NCCS(=O)(=O)CCOC=O.
What is the InChIKey of 2-(2-aminoethylsulfonyl)ethyl formate?
The InChIKey is VBPPJJVGQFLHRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO4S/c6-1-3-11(8,9)4-2-10-5-7/h5H,1-4,6H2.
What are the key properties of 2-(2-aminoethylsulfonyl)ethyl formate?
2-(2-aminoethylsulfonyl)ethyl formate has a molecular weight of 181.21 g/mol, XLogP of -1.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethylsulfonyl)ethyl formate is sourced from PubChem (CID 57288433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).