(1'S,2R,5'R,6'S)-2'-amino-6'-(2,3-dichlorophenyl)spiro[1,3-oxathiolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile

C15H11Cl2N4OS+ — CID 8607470

IUPAC(1'S,2R,5'R,6'S)-2'-amino-6'-(2,3-dichlorophenyl)spiro[1,3-oxathiolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
SMILESN#C[C@@]12[C@@H](c3cccc(Cl)c3Cl)[C@]1(C#N)C(N)=[NH+][C@@]21OCCS1
InChIInChI=1S/C15H10Cl2N4OS/c16-9-3-1-2-8(10(9)17)11-13(6-18)12(20)21-15(14(11,13)7-19)22-4-5-23-15/h1-3,11H,4-5H2,(H2,20,21)/p+1/t11-,13+,14+,15+/m0/s1
InChIKeyUMIGXFWIMYOORP-ZGKBOVNRSA-O
MW366.25 g/mol
LogP0.98
Rot. Bonds1

About (1'S,2R,5'R,6'S)-2'-amino-6'-(2,3-dichlorophenyl)spiro[1,3-oxathiolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile

(1'S,2R,5'R,6'S)-2'-amino-6'-(2,3-dichlorophenyl)spiro[1,3-oxathiolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile (PubChem CID 8607470) has the molecular formula C15H11Cl2N4OS+ and a molecular weight of 366.25 g/mol. Its IUPAC name is (1'S,2R,5'R,6'S)-2'-amino-6'-(2,3-dichlorophenyl)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'S)-2'-amino-6'-(2,3-dichlorophenyl)spiro[1,3-oxathiolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
PubChem CID8607470
Molecular FormulaC15H11Cl2N4OS+
Molecular Weight366.25 g/mol
Exact Mass365.00
IUPAC Name(1'S,2R,5'R,6'S)-2'-amino-6'-(2,3-dichlorophenyl)spiro[1,3-oxathiolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
SMILESN#C[C@@]12[C@@H](c3cccc(Cl)c3Cl)[C@]1(C#N)C(N)=[NH+][C@@]21OCCS1
InChIInChI=1S/C15H10Cl2N4OS/c16-9-3-1-2-8(10(9)17)11-13(6-18)12(20)21-15(14(11,13)7-19)22-4-5-23-15/h1-3,11H,4-5H2,(H2,20,21)/p+1/t11-,13+,14+,15+/m0/s1
InChIKeyUMIGXFWIMYOORP-ZGKBOVNRSA-O
XLogP0.98
TPSA96.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.25
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1'S,2R,5'R,6'S)-2'-amino-6'-(2,3-dichlorophenyl)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'-(2,4-dichlorophenyl)spiro[1,3-oxathiolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 8607473
(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,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'-(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-chlorophenyl)spiro[1,3-oxathiolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 8607386
(1S,5S,6R)-2-amino-6-(2,3-dichlorophenyl)-4,4-diethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 98065788
(1'S,2R,5'R,6'R)-2'-amino-6'-(3-chlorophenyl)spiro[1,3-oxathiolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 8607390
(1'S,5'R,6'R)-2'-amino-6'-(2,4-dimethoxyphenyl)spiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 7319542
CID 8608188
CID 8608188
(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,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
(1S,5R,6R)-2-amino-6-(2-chloro-5-nitrophenyl)-4,4-dimethoxy-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 7321933

Frequently Asked Questions

What is the IUPAC name of (1'S,2R,5'R,6'S)-2'-amino-6'-(2,3-dichlorophenyl)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'S)-2'-amino-6'-(2,3-dichlorophenyl)spiro[1,3-oxathiolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile (CID 8607470) is (1'S,2R,5'R,6'S)-2'-amino-6'-(2,3-dichlorophenyl)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'S)-2'-amino-6'-(2,3-dichlorophenyl)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'S)-2'-amino-6'-(2,3-dichlorophenyl)spiro[1,3-oxathiolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile is N#C[C@@]12[C@@H](c3cccc(Cl)c3Cl)[C@]1(C#N)C(N)=[NH+][C@@]21OCCS1.
What is the InChIKey of (1'S,2R,5'R,6'S)-2'-amino-6'-(2,3-dichlorophenyl)spiro[1,3-oxathiolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile?
The InChIKey is UMIGXFWIMYOORP-ZGKBOVNRSA-O. The full InChI is InChI=1S/C15H10Cl2N4OS/c16-9-3-1-2-8(10(9)17)11-13(6-18)12(20)21-15(14(11,13)7-19)22-4-5-23-15/h1-3,11H,4-5H2,(H2,20,21)/p+1/t11-,13+,14+,15+/m0/s1.
What are the key properties of (1'S,2R,5'R,6'S)-2'-amino-6'-(2,3-dichlorophenyl)spiro[1,3-oxathiolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile?
(1'S,2R,5'R,6'S)-2'-amino-6'-(2,3-dichlorophenyl)spiro[1,3-oxathiolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile has a molecular weight of 366.25 g/mol, XLogP of 0.98, 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'S)-2'-amino-6'-(2,3-dichlorophenyl)spiro[1,3-oxathiolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile is sourced from PubChem (CID 8607470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).