(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

C15H12BrN4OS+ — CID 8607456

IUPAC(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
SMILESN#C[C@@]12[C@H](c3ccc(Br)cc3)[C@]1(C#N)C(N)=[NH+][C@@]21OCCS1
InChIInChI=1S/C15H11BrN4OS/c16-10-3-1-9(2-4-10)11-13(7-17)12(19)20-15(14(11,13)8-18)21-5-6-22-15/h1-4,11H,5-6H2,(H2,19,20)/p+1/t11-,13-,14-,15-/m1/s1
InChIKeyPIPHYQDTTUWXMP-NMFUWQPSSA-O
MW376.26 g/mol
LogP0.43
Rot. Bonds1

About (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

(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 (PubChem CID 8607456) has the molecular formula C15H12BrN4OS+ and a molecular weight of 376.26 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID8607456
Molecular FormulaC15H12BrN4OS+
Molecular Weight376.26 g/mol
Exact Mass374.99
IUPAC Name(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
SMILESN#C[C@@]12[C@H](c3ccc(Br)cc3)[C@]1(C#N)C(N)=[NH+][C@@]21OCCS1
InChIInChI=1S/C15H11BrN4OS/c16-10-3-1-9(2-4-10)11-13(7-17)12(19)20-15(14(11,13)8-18)21-5-6-22-15/h1-4,11H,5-6H2,(H2,19,20)/p+1/t11-,13-,14-,15-/m1/s1
InChIKeyPIPHYQDTTUWXMP-NMFUWQPSSA-O
XLogP0.43
TPSA96.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.26
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(1'S,2R,5'R,6'R)-2'-amino-6'-(4-fluorophenyl)spiro[1,3-oxathiolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 8607413
(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
(1'S,5'R,6'R)-2'-amino-6'-(4-methylsulfanylphenyl)spiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 7099615
(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
(1S,5R,6R)-2-amino-4,4-dimethoxy-6-(4-methylsulfanylphenyl)-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 7127470
(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,6S)-2-amino-6-(3-bromophenyl)-4,4-diethoxy-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 7127434
(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
CID 8608165
CID 8608165
CID 8608188
CID 8608188
methyl 4-[(1S,5R,6R)-2-amino-1,5-dicyano-4,4-dimethoxy-3-azoniabicyclo[3.1.0]hex-2-en-6-yl]benzoate
CID 7127472
3-(4-bromophenyl)cyclopropane-1,1,2,2-tetracarbonitrile
CID 3349632

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is N#C[C@@]12[C@H](c3ccc(Br)cc3)[C@]1(C#N)C(N)=[NH+][C@@]21OCCS1.
What is the InChIKey of (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?
The InChIKey is PIPHYQDTTUWXMP-NMFUWQPSSA-O. The full InChI is InChI=1S/C15H11BrN4OS/c16-10-3-1-9(2-4-10)11-13(7-17)12(19)20-15(14(11,13)8-18)21-5-6-22-15/h1-4,11H,5-6H2,(H2,19,20)/p+1/t11-,13-,14-,15-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 376.26 g/mol, XLogP of 0.43, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 8607456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).