(1'S,5'R,6'S)-2'-amino-6'-thiophen-2-ylspiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile

C13H11N4O2S+ — CID 8608317

IUPAC(1'S,5'R,6'S)-2'-amino-6'-thiophen-2-ylspiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
SMILESN#C[C@@]12C(N)=[NH+]C3(OCCO3)[C@]1(C#N)[C@H]2c1cccs1
InChIInChI=1S/C13H10N4O2S/c14-6-11-9(8-2-1-5-20-8)12(11,7-15)13(17-10(11)16)18-3-4-19-13/h1-2,5,9H,3-4H2,(H2,16,17)/p+1/t9-,11+,12+/m0/s1
InChIKeyTYEODQLXXBHDIC-MVWJERBFSA-O
MW287.32 g/mol
LogP-0.98
Rot. Bonds1

About (1'S,5'R,6'S)-2'-amino-6'-thiophen-2-ylspiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile

(1'S,5'R,6'S)-2'-amino-6'-thiophen-2-ylspiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile (PubChem CID 8608317) has the molecular formula C13H11N4O2S+ and a molecular weight of 287.32 g/mol. Its IUPAC name is (1'S,5'R,6'S)-2'-amino-6'-thiophen-2-ylspiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile.

Molecular Properties

Compound Name(1'S,5'R,6'S)-2'-amino-6'-thiophen-2-ylspiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
PubChem CID8608317
Molecular FormulaC13H11N4O2S+
Molecular Weight287.32 g/mol
Exact Mass287.06
IUPAC Name(1'S,5'R,6'S)-2'-amino-6'-thiophen-2-ylspiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
SMILESN#C[C@@]12C(N)=[NH+]C3(OCCO3)[C@]1(C#N)[C@H]2c1cccs1
InChIInChI=1S/C13H10N4O2S/c14-6-11-9(8-2-1-5-20-8)12(11,7-15)13(17-10(11)16)18-3-4-19-13/h1-2,5,9H,3-4H2,(H2,16,17)/p+1/t9-,11+,12+/m0/s1
InChIKeyTYEODQLXXBHDIC-MVWJERBFSA-O
XLogP-0.98
TPSA106.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 5-0.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1'S,5'R,6'S)-2'-amino-6'-thiophen-2-ylspiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile with MolForge

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Related Compounds

(1'S,2R,5'R,6'R)-2'-amino-6'-(4-bromophenyl)spiro[1,3-oxathiolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 8607456
(1'S,2R,5'R,6'R)-2'-amino-6'-(2,4-dichlorophenyl)spiro[1,3-oxathiolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 8607473
3-thiophen-2-yloxirane-2-carbonitrile
CID 130405464
(1S,2R,3R,4R)-3,4-dithiophen-2-ylcyclobutane-1,2-dicarbonitrile
CID 102094708
(4S)-2,2,3,3-tetramethoxy-4-thiophen-2-ylcyclobutane-1,1-dicarbonitrile
CID 823086
(1S,5R,6R)-2-amino-4,4-dimethoxy-6-(4-methylsulfanylphenyl)-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 7127470
(3'aR,7'aR)-3'-amino-5'-methylspiro[1,3-dioxolane-2,1'-4,7-dihydroisoindol-2-ium]-3'a,7'a-dicarbonitrile
CID 6920967
(1'S,2R,5'R,6'S)-2'-amino-6'-(2-chloro-4-nitrophenyl)spiro[1,3-oxathiolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 8607507
2-(6-thiophen-2-yloxan-2-yl)acetonitrile
CID 130585687
(1'S,5'S,6'R)-2'-amino-6'-(4-methylphenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 99736753
(1'R,5'R,6'R)-2'-amino-6'-(4-fluorophenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 98067380
(1'R,5'S,6'R)-2'-amino-6'-(3-chlorophenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 26525013

Frequently Asked Questions

What is the IUPAC name of (1'S,5'R,6'S)-2'-amino-6'-thiophen-2-ylspiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile?
The IUPAC name of (1'S,5'R,6'S)-2'-amino-6'-thiophen-2-ylspiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile (CID 8608317) is (1'S,5'R,6'S)-2'-amino-6'-thiophen-2-ylspiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile.
What is the SMILES notation for (1'S,5'R,6'S)-2'-amino-6'-thiophen-2-ylspiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile?
The canonical SMILES for (1'S,5'R,6'S)-2'-amino-6'-thiophen-2-ylspiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile is N#C[C@@]12C(N)=[NH+]C3(OCCO3)[C@]1(C#N)[C@H]2c1cccs1.
What is the InChIKey of (1'S,5'R,6'S)-2'-amino-6'-thiophen-2-ylspiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile?
The InChIKey is TYEODQLXXBHDIC-MVWJERBFSA-O. The full InChI is InChI=1S/C13H10N4O2S/c14-6-11-9(8-2-1-5-20-8)12(11,7-15)13(17-10(11)16)18-3-4-19-13/h1-2,5,9H,3-4H2,(H2,16,17)/p+1/t9-,11+,12+/m0/s1.
What are the key properties of (1'S,5'R,6'S)-2'-amino-6'-thiophen-2-ylspiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile?
(1'S,5'R,6'S)-2'-amino-6'-thiophen-2-ylspiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile has a molecular weight of 287.32 g/mol, XLogP of -0.98, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,5'R,6'S)-2'-amino-6'-thiophen-2-ylspiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile is sourced from PubChem (CID 8608317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).