1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-oxoazaniumylideneethenolate

C12H16N2O4S — CID 101472556

IUPAC1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-oxoazaniumylideneethenolate
SMILESCC1(C)[C@@H]2CC[C@]13CS(=O)(=O)N(C([O-])=C=[N+]=O)[C@@H]3C2
InChIInChI=1S/C12H16N2O4S/c1-11(2)8-3-4-12(11)7-19(17,18)14(9(12)5-8)10(15)6-13-16/h8-9H,3-5,7H2,1-2H3/t8-,9-,12-/m1/s1
InChIKeySVIBXGIAEYZOFA-KBVBSXBZSA-N
MW284.34 g/mol
LogP-0.47
Rot. Bonds1

About 1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-oxoazaniumylideneethenolate

1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-oxoazaniumylideneethenolate (PubChem CID 101472556) has the molecular formula C12H16N2O4S and a molecular weight of 284.34 g/mol. Its IUPAC name is 1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-oxoazaniumylideneethenolate.

Molecular Properties

Compound Name1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-oxoazaniumylideneethenolate
PubChem CID101472556
Molecular FormulaC12H16N2O4S
Molecular Weight284.34 g/mol
Exact Mass284.08
IUPAC Name1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-oxoazaniumylideneethenolate
SMILESCC1(C)[C@@H]2CC[C@]13CS(=O)(=O)N(C([O-])=C=[N+]=O)[C@@H]3C2
InChIInChI=1S/C12H16N2O4S/c1-11(2)8-3-4-12(11)7-19(17,18)14(9(12)5-8)10(15)6-13-16/h8-9H,3-5,7H2,1-2H3/t8-,9-,12-/m1/s1
InChIKeySVIBXGIAEYZOFA-KBVBSXBZSA-N
XLogP-0.47
TPSA91.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 5-0.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

1-[(1R,5R,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]propan-1-one
CID 24879638
[(1S)-2,2-dimethylcyclopropyl]-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methanone
CID 86814881
1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-methylbut-2-en-1-one
CID 162473195
1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]butan-1-one
CID 15628396
(E)-1-[(1S,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]but-2-en-1-one
CID 98463178
1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]but-2-en-1-one
CID 138113678
1-[(1R,5S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]pent-2-yn-1-one
CID 137434055
1-[(1S,5R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-phosphorosoethanone
CID 71148886
1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-methylbutan-1-one
CID 139077367
(1S,5R,7R)-4,10,10-trimethyl-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane 3,3-dioxide
CID 86814862
(2S)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-hydroxy-2-methoxyethanone
CID 11088001
(3S)-1-[(1R,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-hydroxypentan-1-one
CID 102091390

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-oxoazaniumylideneethenolate?
The IUPAC name of 1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-oxoazaniumylideneethenolate (CID 101472556) is 1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-oxoazaniumylideneethenolate.
What is the SMILES notation for 1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-oxoazaniumylideneethenolate?
The canonical SMILES for 1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-oxoazaniumylideneethenolate is CC1(C)[C@@H]2CC[C@]13CS(=O)(=O)N(C([O-])=C=[N+]=O)[C@@H]3C2.
What is the InChIKey of 1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-oxoazaniumylideneethenolate?
The InChIKey is SVIBXGIAEYZOFA-KBVBSXBZSA-N. The full InChI is InChI=1S/C12H16N2O4S/c1-11(2)8-3-4-12(11)7-19(17,18)14(9(12)5-8)10(15)6-13-16/h8-9H,3-5,7H2,1-2H3/t8-,9-,12-/m1/s1.
What are the key properties of 1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-oxoazaniumylideneethenolate?
1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-oxoazaniumylideneethenolate has a molecular weight of 284.34 g/mol, XLogP of -0.47, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-oxoazaniumylideneethenolate is sourced from PubChem (CID 101472556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).