[(2E)-6-aminocyclooct-2-en-1-yl] tert-butylsulfanylformate

C13H23NO2S — CID 118458929

IUPAC[(2E)-6-aminocyclooct-2-en-1-yl] tert-butylsulfanylformate
SMILESCC(C)(C)SC(=O)OC1/C=C\CCC(N)CC1
InChIInChI=1S/C13H23NO2S/c1-13(2,3)17-12(15)16-11-7-5-4-6-10(14)8-9-11/h5,7,10-11H,4,6,8-9,14H2,1-3H3/b7-5-
InChIKeyJCADIRKHARZCJF-ALCCZGGFSA-N
MW257.40 g/mol
LogP3.48
Rot. Bonds1

About [(2E)-6-aminocyclooct-2-en-1-yl] tert-butylsulfanylformate

[(2E)-6-aminocyclooct-2-en-1-yl] tert-butylsulfanylformate (PubChem CID 118458929) has the molecular formula C13H23NO2S and a molecular weight of 257.40 g/mol. Its IUPAC name is [(2E)-6-aminocyclooct-2-en-1-yl] tert-butylsulfanylformate.

Molecular Properties

Compound Name[(2E)-6-aminocyclooct-2-en-1-yl] tert-butylsulfanylformate
PubChem CID118458929
Molecular FormulaC13H23NO2S
Molecular Weight257.40 g/mol
Exact Mass257.14
IUPAC Name[(2E)-6-aminocyclooct-2-en-1-yl] tert-butylsulfanylformate
SMILESCC(C)(C)SC(=O)OC1/C=C\CCC(N)CC1
InChIInChI=1S/C13H23NO2S/c1-13(2,3)17-12(15)16-11-7-5-4-6-10(14)8-9-11/h5,7,10-11H,4,6,8-9,14H2,1-3H3/b7-5-
InChIKeyJCADIRKHARZCJF-ALCCZGGFSA-N
XLogP3.48
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.40
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2E)-6-aminocyclooct-2-en-1-yl] tert-butylsulfanylformate?
The IUPAC name of [(2E)-6-aminocyclooct-2-en-1-yl] tert-butylsulfanylformate (CID 118458929) is [(2E)-6-aminocyclooct-2-en-1-yl] tert-butylsulfanylformate.
What is the SMILES notation for [(2E)-6-aminocyclooct-2-en-1-yl] tert-butylsulfanylformate?
The canonical SMILES for [(2E)-6-aminocyclooct-2-en-1-yl] tert-butylsulfanylformate is CC(C)(C)SC(=O)OC1/C=C\CCC(N)CC1.
What is the InChIKey of [(2E)-6-aminocyclooct-2-en-1-yl] tert-butylsulfanylformate?
The InChIKey is JCADIRKHARZCJF-ALCCZGGFSA-N. The full InChI is InChI=1S/C13H23NO2S/c1-13(2,3)17-12(15)16-11-7-5-4-6-10(14)8-9-11/h5,7,10-11H,4,6,8-9,14H2,1-3H3/b7-5-.
What are the key properties of [(2E)-6-aminocyclooct-2-en-1-yl] tert-butylsulfanylformate?
[(2E)-6-aminocyclooct-2-en-1-yl] tert-butylsulfanylformate has a molecular weight of 257.40 g/mol, XLogP of 3.48, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-6-aminocyclooct-2-en-1-yl] tert-butylsulfanylformate is sourced from PubChem (CID 118458929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).