(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

C15H20N4OS — CID 8607334

IUPAC(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
SMILESCCCCCC[C@H]1[C@@]2(C#N)[C@@]3(N=C(N)[C@@]12C#N)OCCS3
InChIInChI=1S/C15H20N4OS/c1-2-3-4-5-6-11-13(9-16)12(18)19-15(14(11,13)10-17)20-7-8-21-15/h11H,2-8H2,1H3,(H2,18,19)/t11-,13-,14-,15-/m1/s1
InChIKeyCOEBTVBAYUIEGZ-NMFUWQPSSA-N
MW304.42 g/mol
LogP2.39
Rot. Bonds5

About (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

(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 (PubChem CID 8607334) has the molecular formula C15H20N4OS and a molecular weight of 304.42 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID8607334
Molecular FormulaC15H20N4OS
Molecular Weight304.42 g/mol
Exact Mass304.14
IUPAC Name(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
SMILESCCCCCC[C@H]1[C@@]2(C#N)[C@@]3(N=C(N)[C@@]12C#N)OCCS3
InChIInChI=1S/C15H20N4OS/c1-2-3-4-5-6-11-13(9-16)12(18)19-15(14(11,13)10-17)20-7-8-21-15/h11H,2-8H2,1H3,(H2,18,19)/t11-,13-,14-,15-/m1/s1
InChIKeyCOEBTVBAYUIEGZ-NMFUWQPSSA-N
XLogP2.39
TPSA95.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(1S,5R,6S)-2-amino-4,4-dimethoxy-6-pentyl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 8608755
(1S,5R,6R)-2-amino-4,4-dimethoxy-6-pentyl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 8608749
(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
(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
(1'S,5'R,6'R)-2'-amino-6'-propylspiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 8608246
(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,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
(1S,5R,6R)-2-amino-4,4-dimethoxy-6-propyl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 8608732
(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'S)-2'-amino-6'-butylspiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 8608259
(1S,2S,6R,7S)-3-amino-5,5-bis(butylsulfanyl)-4-azatricyclo[5.2.2.02,6]undeca-3,8-diene-2,6-dicarbonitrile
CID 22489753
2'-amino-4-methyl-6'-(4-octoxyphenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 3363454

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCCC[C@H]1[C@@]2(C#N)[C@@]3(N=C(N)[C@@]12C#N)OCCS3.
What is the InChIKey of (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?
The InChIKey is COEBTVBAYUIEGZ-NMFUWQPSSA-N. The full InChI is InChI=1S/C15H20N4OS/c1-2-3-4-5-6-11-13(9-16)12(18)19-15(14(11,13)10-17)20-7-8-21-15/h11H,2-8H2,1H3,(H2,18,19)/t11-,13-,14-,15-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 304.42 g/mol, XLogP of 2.39, 5 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'-hexylspiro[1,3-oxathiolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile is sourced from PubChem (CID 8607334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).