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Tioconazole Related Compound B

CAT: 1596-AR-T02282-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-T02282-01Size:10 Units
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CAS Number
61675-62-5
Synonyms
1- (2- ((5-chloro-2- (chloromethyl) thiophen-3-yl) oxy) -2- (2,4-dichlorophenyl) ethyl) -1H-imidazole hydrochloride; 2,5-Dichlorothiophen-3-yl Tioconazole Hydrochloride; 1-[2,4-Dichloro-?-[ (2,5-dichloro-3-thenyl) oxy]phenethyl]imidazole hydrochloride
Molecular Formula
C16H12Cl4N2OS HCl
Molecular Weight
422.16 36.46
API Name
Tioconazole

Chemical Information

2,5-Dichlorothiophen-3-yl Tioconazole Hydrochloride
CAS Number61675-62-5
PubChem CID131632203
IUPAC Name1-[2-(2,4-dichlorophenyl)-2-[(2,5-dichlorothiophen-3-yl)methoxy]ethyl]imidazole;hydrochloride
Molecular FormulaC16H13Cl5N2OS
Molecular Weight458.6
Topological Polar Surface Area55.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
Heavy Atom Count25
Formal Charge0
Complexity408
SMILES
C1=CC(=C(C=C1Cl)Cl)C(CN2C=CN=C2)OCC3=C(SC(=C3)Cl)Cl.Cl
InChI
InChI=1S/C16H12Cl4N2OS.ClH/c17-11-1-2-12(13(18)6-11)14(7-22-4-3-21-9-22)23-8-10-5-15(19)24-16(10)20;/h1-6,9,14H,7-8H2;1H
InChIKey
IVTJGYRAWHPZGE-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2,5-Dichlorothiophen-3-yl Tioconazole Hydrochloride
CAS: 61675-62-5
CID: 131632203
Formula: C16H13Cl5N2OS
MW: 458.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight458.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
Exact Mass457.916173
Monoisotopic Mass455.919123
Topological Polar Surface Area55.3 Ų
Heavy Atom Count25
Formal Charge0
Complexity408
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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