(1'S,2R,5'R,6'R)-2'-amino-6'-ethyl-6'-methylspiro[1,3-oxathiolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile

C12H14N4OS — CID 8607794

IUPAC(1'S,2R,5'R,6'R)-2'-amino-6'-ethyl-6'-methylspiro[1,3-oxathiolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
SMILESCC[C@]1(C)[C@]2(C#N)C(N)=N[C@@]3(OCCS3)[C@]12C#N
InChIInChI=1S/C12H14N4OS/c1-3-9(2)10(6-13)8(15)16-12(11(9,10)7-14)17-4-5-18-12/h3-5H2,1-2H3,(H2,15,16)/t9-,10+,11-,12-/m1/s1
InChIKeyADVOHAAOWQCCGC-WRWGMCAJSA-N
MW262.34 g/mol
LogP1.22
Rot. Bonds1

About (1'S,2R,5'R,6'R)-2'-amino-6'-ethyl-6'-methylspiro[1,3-oxathiolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile

(1'S,2R,5'R,6'R)-2'-amino-6'-ethyl-6'-methylspiro[1,3-oxathiolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile (PubChem CID 8607794) has the molecular formula C12H14N4OS and a molecular weight of 262.34 g/mol. Its IUPAC name is (1'S,2R,5'R,6'R)-2'-amino-6'-ethyl-6'-methylspiro[1,3-oxathiolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile.

Molecular Properties

Compound Name(1'S,2R,5'R,6'R)-2'-amino-6'-ethyl-6'-methylspiro[1,3-oxathiolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
PubChem CID8607794
Molecular FormulaC12H14N4OS
Molecular Weight262.34 g/mol
Exact Mass262.09
IUPAC Name(1'S,2R,5'R,6'R)-2'-amino-6'-ethyl-6'-methylspiro[1,3-oxathiolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
SMILESCC[C@]1(C)[C@]2(C#N)C(N)=N[C@@]3(OCCS3)[C@]12C#N
InChIInChI=1S/C12H14N4OS/c1-3-9(2)10(6-13)8(15)16-12(11(9,10)7-14)17-4-5-18-12/h3-5H2,1-2H3,(H2,15,16)/t9-,10+,11-,12-/m1/s1
InChIKeyADVOHAAOWQCCGC-WRWGMCAJSA-N
XLogP1.22
TPSA95.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.34
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1'S,2R,5'R,6'R)-2'-amino-6'-ethyl-6'-methylspiro[1,3-oxathiolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile with MolForge

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Related Compounds

(1'S,2R,5'R)-2'-amino-6',6'-dibutylspiro[1,3-oxathiolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 8607855
2-amino-6-ethyl-4,4-dimethoxy-6-methyl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 2827341
(1'S,2R,5'R,6'R)-2'-amino-6'-hexylspiro[1,3-oxathiolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 8607334
(1'S,2R,5'R,6'R)-2'-amino-6'-(4-ethoxyphenyl)spiro[1,3-oxathiolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 7352990
(1S,5R,6R)-2-amino-6-butyl-4,4-diethoxy-6-methyl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 8610227
(1'S,2R,5'R,6'S)-2'-amino-6'-phenylspiro[1,3-oxathiolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 8607368
(1'S,2R,4R,5'R,6'S)-2'-amino-4,6'-dimethyl-6'-(2-methylpropyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 8609452
(1'S,2R,5'R,6'S)-2'-amino-6'-(2-chlorophenyl)spiro[1,3-oxathiolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 8607386
(1'S,2S,4R,5'R,6'S)-2'-amino-6'-benzyl-4,6'-dimethylspiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 8609548
(1S,5R)-2-amino-6,6-dibutyl-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 8608874
(1'S,5'R,6'R)-2'-amino-6'-(4-bromophenyl)-6'-methylspiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 8608488
(1'S,2R,5'R,6'S)-2'-amino-6'-(4-methoxyphenyl)-6'-methylspiro[1,3-oxathiolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 8607902

Frequently Asked Questions

What is the IUPAC name of (1'S,2R,5'R,6'R)-2'-amino-6'-ethyl-6'-methylspiro[1,3-oxathiolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile?
The IUPAC name of (1'S,2R,5'R,6'R)-2'-amino-6'-ethyl-6'-methylspiro[1,3-oxathiolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile (CID 8607794) is (1'S,2R,5'R,6'R)-2'-amino-6'-ethyl-6'-methylspiro[1,3-oxathiolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile.
What is the SMILES notation for (1'S,2R,5'R,6'R)-2'-amino-6'-ethyl-6'-methylspiro[1,3-oxathiolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile?
The canonical SMILES for (1'S,2R,5'R,6'R)-2'-amino-6'-ethyl-6'-methylspiro[1,3-oxathiolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile is CC[C@]1(C)[C@]2(C#N)C(N)=N[C@@]3(OCCS3)[C@]12C#N.
What is the InChIKey of (1'S,2R,5'R,6'R)-2'-amino-6'-ethyl-6'-methylspiro[1,3-oxathiolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile?
The InChIKey is ADVOHAAOWQCCGC-WRWGMCAJSA-N. The full InChI is InChI=1S/C12H14N4OS/c1-3-9(2)10(6-13)8(15)16-12(11(9,10)7-14)17-4-5-18-12/h3-5H2,1-2H3,(H2,15,16)/t9-,10+,11-,12-/m1/s1.
What are the key properties of (1'S,2R,5'R,6'R)-2'-amino-6'-ethyl-6'-methylspiro[1,3-oxathiolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile?
(1'S,2R,5'R,6'R)-2'-amino-6'-ethyl-6'-methylspiro[1,3-oxathiolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile has a molecular weight of 262.34 g/mol, XLogP of 1.22, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,2R,5'R,6'R)-2'-amino-6'-ethyl-6'-methylspiro[1,3-oxathiolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile is sourced from PubChem (CID 8607794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).