tert-butyl 2-methylsulfanyl-8-aza-3-azoniabicyclo[3.2.1]oct-2-ene-8-carboxylate

C12H21N2O2S+ — CID 140653692

IUPACtert-butyl 2-methylsulfanyl-8-aza-3-azoniabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCSC1=[NH+]CC2CCC1N2C(=O)OC(C)(C)C
InChIInChI=1S/C12H20N2O2S/c1-12(2,3)16-11(15)14-8-5-6-9(14)10(17-4)13-7-8/h8-9H,5-7H2,1-4H3/p+1
InChIKeyAHOCGNBWTKJLIR-UHFFFAOYSA-O
MW257.38 g/mol
LogP0.61
Rot. Bonds

About tert-butyl 2-methylsulfanyl-8-aza-3-azoniabicyclo[3.2.1]oct-2-ene-8-carboxylate

tert-butyl 2-methylsulfanyl-8-aza-3-azoniabicyclo[3.2.1]oct-2-ene-8-carboxylate (PubChem CID 140653692) has the molecular formula C12H21N2O2S+ and a molecular weight of 257.38 g/mol. Its IUPAC name is tert-butyl 2-methylsulfanyl-8-aza-3-azoniabicyclo[3.2.1]oct-2-ene-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-methylsulfanyl-8-aza-3-azoniabicyclo[3.2.1]oct-2-ene-8-carboxylate
PubChem CID140653692
Molecular FormulaC12H21N2O2S+
Molecular Weight257.38 g/mol
Exact Mass257.13
IUPAC Nametert-butyl 2-methylsulfanyl-8-aza-3-azoniabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCSC1=[NH+]CC2CCC1N2C(=O)OC(C)(C)C
InChIInChI=1S/C12H20N2O2S/c1-12(2,3)16-11(15)14-8-5-6-9(14)10(17-4)13-7-8/h8-9H,5-7H2,1-4H3/p+1
InChIKeyAHOCGNBWTKJLIR-UHFFFAOYSA-O
XLogP0.61
TPSA43.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (1R,5S)-2-sulfanylidene-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 90415957
tert-butyl 8-azabicyclo[3.2.1]octane-8-carboxylate
CID 69350476
tert-butyl (1R,5S)-3-methylidene-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 97267889
tert-butyl (1R,5S)-2-cyano-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 53244022
tert-butyl 3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;ethane
CID 171827432
tert-butyl (1R,10R)-3-oxo-13-azatricyclo[8.2.1.02,7]tridec-2(7)-ene-13-carboxylate
CID 10402041
tert-butyl (1R,5R)-2,6-dioxo-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 71724109
tert-butyl 6-(hydroxymethylidene)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 70031713
tert-butyl (1S,4R)-2-iodo-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
CID 153386486
tert-butyl (5R)-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 169176648
tert-butyl 3-(2,3,4,5,6-pentafluorobenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171949736
tert-butyl (5S)-3-nitroso-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 129066561

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methylsulfanyl-8-aza-3-azoniabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The IUPAC name of tert-butyl 2-methylsulfanyl-8-aza-3-azoniabicyclo[3.2.1]oct-2-ene-8-carboxylate (CID 140653692) is tert-butyl 2-methylsulfanyl-8-aza-3-azoniabicyclo[3.2.1]oct-2-ene-8-carboxylate.
What is the SMILES notation for tert-butyl 2-methylsulfanyl-8-aza-3-azoniabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The canonical SMILES for tert-butyl 2-methylsulfanyl-8-aza-3-azoniabicyclo[3.2.1]oct-2-ene-8-carboxylate is CSC1=[NH+]CC2CCC1N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-methylsulfanyl-8-aza-3-azoniabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The InChIKey is AHOCGNBWTKJLIR-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H20N2O2S/c1-12(2,3)16-11(15)14-8-5-6-9(14)10(17-4)13-7-8/h8-9H,5-7H2,1-4H3/p+1.
What are the key properties of tert-butyl 2-methylsulfanyl-8-aza-3-azoniabicyclo[3.2.1]oct-2-ene-8-carboxylate?
tert-butyl 2-methylsulfanyl-8-aza-3-azoniabicyclo[3.2.1]oct-2-ene-8-carboxylate has a molecular weight of 257.38 g/mol, XLogP of 0.61, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methylsulfanyl-8-aza-3-azoniabicyclo[3.2.1]oct-2-ene-8-carboxylate is sourced from PubChem (CID 140653692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).