(6-cyano-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) (E)-but-2-enoate

C11H11NO6S — CID 157492207

IUPAC(6-cyano-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) (E)-but-2-enoate
SMILESC/C=C/C(=O)OC1C2CC3OS(=O)(=O)C1(C#N)C3O2
InChIInChI=1S/C11H11NO6S/c1-2-3-8(13)17-9-6-4-7-10(16-6)11(9,5-12)19(14,15)18-7/h2-3,6-7,9-10H,4H2,1H3/b3-2+
InChIKeyBXKKFKUUUSDBEW-NSCUHMNNSA-N
MW285.28 g/mol
LogP-0.36
Rot. Bonds2

About (6-cyano-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) (E)-but-2-enoate

(6-cyano-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) (E)-but-2-enoate (PubChem CID 157492207) has the molecular formula C11H11NO6S and a molecular weight of 285.28 g/mol. Its IUPAC name is (6-cyano-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) (E)-but-2-enoate.

Molecular Properties

Compound Name(6-cyano-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) (E)-but-2-enoate
PubChem CID157492207
Molecular FormulaC11H11NO6S
Molecular Weight285.28 g/mol
Exact Mass285.03
IUPAC Name(6-cyano-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) (E)-but-2-enoate
SMILESC/C=C/C(=O)OC1C2CC3OS(=O)(=O)C1(C#N)C3O2
InChIInChI=1S/C11H11NO6S/c1-2-3-8(13)17-9-6-4-7-10(16-6)11(9,5-12)19(14,15)18-7/h2-3,6-7,9-10H,4H2,1H3/b3-2+
InChIKeyBXKKFKUUUSDBEW-NSCUHMNNSA-N
XLogP-0.36
TPSA102.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.28
LogP ≤ 5-0.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(2,2-dioxooxathiolan-4-yl) but-2-enoate
CID 123288602
(3,5,7-trimethylcyclooctyl) (E)-but-2-enoate
CID 156697946
(2-methyl-2-adamantyl) (E)-but-2-enoate
CID 174598833
oxetan-2-yl but-2-enoate
CID 69218762
[3-(aziridin-2-yl)-3,5-dimethylcyclohexyl] (Z)-but-2-enoate
CID 163939821
[4-(4-cyanophenyl)cyclohexyl] but-2-enoate
CID 54231176
4-but-2-enoyloxycyclohexane-1-carboxylic acid
CID 67789284
[4-[(2E,4E)-hexa-2,4-dienoyl]oxycyclohexyl] (2E,4E)-hexa-2,4-dienoate
CID 74220898
(2,5-dihydroxy-2a,5a-dimethyl-5-propan-2-yl-2,3,4,6,7,7a-hexahydro-1aH-azuleno[6,7-b]oxiren-6-yl) but-2-enoate
CID 155885722
[(2S,6R)-2,6-dimethylcyclohexyl] (E)-but-2-enoate
CID 130344595
(2,3-dimethyloxiran-2-yl) but-2-enoate
CID 174640587
(2-methylcyclohexyl) (E)-but-2-enoate
CID 130359128

Frequently Asked Questions

What is the IUPAC name of (6-cyano-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) (E)-but-2-enoate?
The IUPAC name of (6-cyano-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) (E)-but-2-enoate (CID 157492207) is (6-cyano-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) (E)-but-2-enoate.
What is the SMILES notation for (6-cyano-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) (E)-but-2-enoate?
The canonical SMILES for (6-cyano-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) (E)-but-2-enoate is C/C=C/C(=O)OC1C2CC3OS(=O)(=O)C1(C#N)C3O2.
What is the InChIKey of (6-cyano-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) (E)-but-2-enoate?
The InChIKey is BXKKFKUUUSDBEW-NSCUHMNNSA-N. The full InChI is InChI=1S/C11H11NO6S/c1-2-3-8(13)17-9-6-4-7-10(16-6)11(9,5-12)19(14,15)18-7/h2-3,6-7,9-10H,4H2,1H3/b3-2+.
What are the key properties of (6-cyano-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) (E)-but-2-enoate?
(6-cyano-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) (E)-but-2-enoate has a molecular weight of 285.28 g/mol, XLogP of -0.36, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6-cyano-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) (E)-but-2-enoate is sourced from PubChem (CID 157492207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).