thian-4-yl 2-azabicyclo[2.1.1]hexane-5-carboxylate

C11H17NO2S — CID 177169011

IUPACthian-4-yl 2-azabicyclo[2.1.1]hexane-5-carboxylate
SMILESO=C(OC1CCSCC1)C1C2CNC1C2
InChIInChI=1S/C11H17NO2S/c13-11(10-7-5-9(10)12-6-7)14-8-1-3-15-4-2-8/h7-10,12H,1-6H2
InChIKeyXZNXGNRXGITMFK-UHFFFAOYSA-N
MW227.33 g/mol
LogP1.03
Rot. Bonds2

About thian-4-yl 2-azabicyclo[2.1.1]hexane-5-carboxylate

thian-4-yl 2-azabicyclo[2.1.1]hexane-5-carboxylate (PubChem CID 177169011) has the molecular formula C11H17NO2S and a molecular weight of 227.33 g/mol. Its IUPAC name is thian-4-yl 2-azabicyclo[2.1.1]hexane-5-carboxylate.

Molecular Properties

Compound Namethian-4-yl 2-azabicyclo[2.1.1]hexane-5-carboxylate
PubChem CID177169011
Molecular FormulaC11H17NO2S
Molecular Weight227.33 g/mol
Exact Mass227.10
IUPAC Namethian-4-yl 2-azabicyclo[2.1.1]hexane-5-carboxylate
SMILESO=C(OC1CCSCC1)C1C2CNC1C2
InChIInChI=1S/C11H17NO2S/c13-11(10-7-5-9(10)12-6-7)14-8-1-3-15-4-2-8/h7-10,12H,1-6H2
InChIKeyXZNXGNRXGITMFK-UHFFFAOYSA-N
XLogP1.03
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(2-azabicyclo[2.1.1]hexane-5-carbonyloxy)cyclohexyl] 2-azabicyclo[2.1.1]hexane-5-carboxylate
CID 177168899
[3-(2-azabicyclo[2.1.1]hexane-5-carbonyloxy)cyclopentyl] 2-azabicyclo[2.1.1]hexane-5-carboxylate
CID 177168804
oxan-4-yl 2-azabicyclo[2.1.1]hexane-5-carboxylate
CID 177168977
amino 2-azabicyclo[2.1.1]hexane-5-carboxylate
CID 177168799
tert-butyl (1S,4R)-2-azabicyclo[2.1.1]hexane-5-carboxylate
CID 177168945
ethyl (1R,4S,5S)-2-azabicyclo[2.1.1]hexane-5-carboxylate
CID 167717775
4-(2-azabicyclo[2.1.1]hexane-5-carbonyloxy)butyl 2-azabicyclo[2.1.1]hexane-5-carboxylate;3-(2-azabicyclo[2.1.1]hexane-5-carbonyloxy)propyl 2-azabicyclo[2.1.1]hexane-5-carboxylate;ethane
CID 177168791
[1-[2-(2-azabicyclo[2.1.1]hexane-5-carbonyloxy)-2-methylpropyl]sulfonyl-2-methylpropan-2-yl] 2-azabicyclo[2.1.1]hexane-5-carboxylate
CID 177168875
methyl (1R,4R,7R)-2-azabicyclo[2.2.1]heptane-7-carboxylate
CID 129430636
2-azabicyclo[2.1.1]hexan-5-yl(3-azabicyclo[3.1.0]hexan-3-yl)methanone
CID 130856950
thiolan-3-yl 2-methylcyclopropane-1-carboxylate
CID 130708259
cyclopentyl 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-5-carboxylate
CID 25094738

Frequently Asked Questions

What is the IUPAC name of thian-4-yl 2-azabicyclo[2.1.1]hexane-5-carboxylate?
The IUPAC name of thian-4-yl 2-azabicyclo[2.1.1]hexane-5-carboxylate (CID 177169011) is thian-4-yl 2-azabicyclo[2.1.1]hexane-5-carboxylate.
What is the SMILES notation for thian-4-yl 2-azabicyclo[2.1.1]hexane-5-carboxylate?
The canonical SMILES for thian-4-yl 2-azabicyclo[2.1.1]hexane-5-carboxylate is O=C(OC1CCSCC1)C1C2CNC1C2.
What is the InChIKey of thian-4-yl 2-azabicyclo[2.1.1]hexane-5-carboxylate?
The InChIKey is XZNXGNRXGITMFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2S/c13-11(10-7-5-9(10)12-6-7)14-8-1-3-15-4-2-8/h7-10,12H,1-6H2.
What are the key properties of thian-4-yl 2-azabicyclo[2.1.1]hexane-5-carboxylate?
thian-4-yl 2-azabicyclo[2.1.1]hexane-5-carboxylate has a molecular weight of 227.33 g/mol, XLogP of 1.03, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for thian-4-yl 2-azabicyclo[2.1.1]hexane-5-carboxylate is sourced from PubChem (CID 177169011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).