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Thymol Iodide

CAT: 1596-AR-T01909-05Size: 150Dry Ice: NoHazardous: No
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CAT#:1596-AR-T01909-05Size:150
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CAS Number
552-22-7
Synonyms
5,5'-diisopropyl-2,2'-dimethyl-[1,1'-biphenyl]-4,4'-diyl dihypoiodite; Thymol Iodide; Annidalin; Aristol; Iodistol; Iodohydromol; Iodosol; Iodothymol; Iosol; Iothymol; Lothymol; NSC 2222; Thymiode; Thymiodol; Thymodin; Thymotol; 2,2'-Dimethyl-5,5'-bis (1-methylethyl) [1,1'-biphenyl]-4,4'-diyl Ester Hypoiodous Acid
Molecular Formula
C20H24I2O2
Molecular Weight
550.22
API Name
Thymol Iodide

Chemical Information

Thymol Iodide
CAS Number552-22-7
PubChem CID11088
IUPAC Name[4-(4-iodooxy-2-methyl-5-propan-2-ylphenyl)-5-methyl-2-propan-2-ylphenyl] hypoiodite
Molecular FormulaC20H24I2O2
Molecular Weight550.2
XLogP8.2
Topological Polar Surface Area18.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Heavy Atom Count24
Formal Charge0
Complexity352
SMILES
CC1=CC(=C(C=C1C2=CC(=C(C=C2C)OI)C(C)C)C(C)C)OI
InChI
InChI=1S/C20H24I2O2/c1-11(2)15-9-17(13(5)7-19(15)23-21)18-10-16(12(3)4)20(24-22)8-14(18)6/h7-12H,1-6H3
InChIKey
SHOKWSLXDAIZPP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Thymol Iodide
CAS: 552-22-7
CID: 11088
Formula: C20H24I2O2
MW: 550.2
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight550.2
XLogP38.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Exact Mass549.98658
Monoisotopic Mass549.98658
Topological Polar Surface Area18.5 Ų
Heavy Atom Count24
Formal Charge0
Complexity352
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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