tert-butyl N-[2-(2-aminooxyethyldisulfanyl)ethyl]carbamate

C9H20N2O3S2 — CID 59824687

IUPACtert-butyl N-[2-(2-aminooxyethyldisulfanyl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCSSCCON
InChIInChI=1S/C9H20N2O3S2/c1-9(2,3)14-8(12)11-4-6-15-16-7-5-13-10/h4-7,10H2,1-3H3,(H,11,12)
InChIKeySAETXJYLMVFVPO-UHFFFAOYSA-N
MW268.40 g/mol
LogP1.78
Rot. Bonds7

About tert-butyl N-[2-(2-aminooxyethyldisulfanyl)ethyl]carbamate

tert-butyl N-[2-(2-aminooxyethyldisulfanyl)ethyl]carbamate (PubChem CID 59824687) has the molecular formula C9H20N2O3S2 and a molecular weight of 268.40 g/mol. Its IUPAC name is tert-butyl N-[2-(2-aminooxyethyldisulfanyl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(2-aminooxyethyldisulfanyl)ethyl]carbamate
PubChem CID59824687
Molecular FormulaC9H20N2O3S2
Molecular Weight268.40 g/mol
Exact Mass268.09
IUPAC Nametert-butyl N-[2-(2-aminooxyethyldisulfanyl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCSSCCON
InChIInChI=1S/C9H20N2O3S2/c1-9(2,3)14-8(12)11-4-6-15-16-7-5-13-10/h4-7,10H2,1-3H3,(H,11,12)
InChIKeySAETXJYLMVFVPO-UHFFFAOYSA-N
XLogP1.78
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 51.78
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(2-aminooxyethyldisulfanyl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(2-aminooxyethyldisulfanyl)ethyl]carbamate (CID 59824687) is tert-butyl N-[2-(2-aminooxyethyldisulfanyl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(2-aminooxyethyldisulfanyl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(2-aminooxyethyldisulfanyl)ethyl]carbamate is CC(C)(C)OC(=O)NCCSSCCON.
What is the InChIKey of tert-butyl N-[2-(2-aminooxyethyldisulfanyl)ethyl]carbamate?
The InChIKey is SAETXJYLMVFVPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2O3S2/c1-9(2,3)14-8(12)11-4-6-15-16-7-5-13-10/h4-7,10H2,1-3H3,(H,11,12).
What are the key properties of tert-butyl N-[2-(2-aminooxyethyldisulfanyl)ethyl]carbamate?
tert-butyl N-[2-(2-aminooxyethyldisulfanyl)ethyl]carbamate has a molecular weight of 268.40 g/mol, XLogP of 1.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(2-aminooxyethyldisulfanyl)ethyl]carbamate is sourced from PubChem (CID 59824687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).