(4,4-dioxo-4λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-iodo-2-methylbutanoate

C13H19IO4S — CID 134565519

IUPAC(4,4-dioxo-4λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-iodo-2-methylbutanoate
SMILESCCC(C)(I)C(=O)OC1C2CC3C1CS(=O)(=O)C3C2
InChIInChI=1S/C13H19IO4S/c1-3-13(2,14)12(15)18-11-7-4-8-9(11)6-19(16,17)10(8)5-7/h7-11H,3-6H2,1-2H3
InChIKeyXNUKKXSOUCFGDN-UHFFFAOYSA-N
MW398.26 g/mol
LogP1.95
Rot. Bonds3

About (4,4-dioxo-4λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-iodo-2-methylbutanoate

(4,4-dioxo-4λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-iodo-2-methylbutanoate (PubChem CID 134565519) has the molecular formula C13H19IO4S and a molecular weight of 398.26 g/mol. Its IUPAC name is (4,4-dioxo-4λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-iodo-2-methylbutanoate.

Molecular Properties

Compound Name(4,4-dioxo-4λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-iodo-2-methylbutanoate
PubChem CID134565519
Molecular FormulaC13H19IO4S
Molecular Weight398.26 g/mol
Exact Mass398.00
IUPAC Name(4,4-dioxo-4λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-iodo-2-methylbutanoate
SMILESCCC(C)(I)C(=O)OC1C2CC3C1CS(=O)(=O)C3C2
InChIInChI=1S/C13H19IO4S/c1-3-13(2,14)12(15)18-11-7-4-8-9(11)6-19(16,17)10(8)5-7/h7-11H,3-6H2,1-2H3
InChIKeyXNUKKXSOUCFGDN-UHFFFAOYSA-N
XLogP1.95
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.26
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5-methoxy-5-methyl-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-iodo-2-methylbutanoate
CID 130310997
(9-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-iodo-2-methylbutanoate
CID 129168602
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,3-diiodo-2-methylpropanoate
CID 153151173
(2-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-yl) 2-iodo-2-methylbutanoate
CID 129168469
[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] (2S)-2-(aziridin-2-yl)-2-iodopropanoate
CID 126664112
3-(2-bicyclo[2.2.1]heptanyl)pentan-3-yl 2-iodo-2-methylbutanoate
CID 134565456
(5-oxooxolan-2-yl) 2-iodo-2-methylbutanoate
CID 138474302
[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.2]octanyl] 2-iodo-2-methylbutanoate
CID 134565509
[4,6-bis(1-hydroxycyclopentyl)-2-bicyclo[2.2.1]heptanyl] 2-iodo-2-methylbutanoate
CID 139357138
ethane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-ethyl-2-methylbutanoate
CID 91015076
[4-(hydroxymethyl)-7-tricyclo[4.3.1.01,3]decanyl] 2-iodo-2-methylbutanoate
CID 163524833
(2-oxo-3,4-dihydrochromen-4-yl) 2-iodo-2-methylbutanoate
CID 129168523

Frequently Asked Questions

What is the IUPAC name of (4,4-dioxo-4λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-iodo-2-methylbutanoate?
The IUPAC name of (4,4-dioxo-4λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-iodo-2-methylbutanoate (CID 134565519) is (4,4-dioxo-4λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-iodo-2-methylbutanoate.
What is the SMILES notation for (4,4-dioxo-4λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-iodo-2-methylbutanoate?
The canonical SMILES for (4,4-dioxo-4λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-iodo-2-methylbutanoate is CCC(C)(I)C(=O)OC1C2CC3C1CS(=O)(=O)C3C2.
What is the InChIKey of (4,4-dioxo-4λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-iodo-2-methylbutanoate?
The InChIKey is XNUKKXSOUCFGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19IO4S/c1-3-13(2,14)12(15)18-11-7-4-8-9(11)6-19(16,17)10(8)5-7/h7-11H,3-6H2,1-2H3.
What are the key properties of (4,4-dioxo-4λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-iodo-2-methylbutanoate?
(4,4-dioxo-4λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-iodo-2-methylbutanoate has a molecular weight of 398.26 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-dioxo-4λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-iodo-2-methylbutanoate is sourced from PubChem (CID 134565519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).