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Clethodim S-Methyl Sulfoxide

CAT: 0572-TRC-C573265-250MGSize: 250 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-C573265-250MGSize:250 mg
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CAS Number
116007-12-6
Synonyms
Clethodim S-Methyl Sulfoxide; Clethodim-sulfoxide-S-methyl; 2-Cyclohexen-1-one, 2-[1-[[(3-chloro-2-propenyl)oxy]imino]propyl]-3-hydroxy-5-[2-(methylsulfinyl)propyl]- (9CI); 2-[1-[[(3-Chloro-2-propen-1-yl)oxy]imino]propyl]-3-hydroxy-5-[2-(methylsulfinyl)propyl]-2-cyclohexen-1-one; 2-Cy
Hazard Statement
No Data Available
Smiles
CC\C(=N/OC\C=C\Cl)\C1=C(O)CC(CC(C)S(=O)C)CC1=O
Molecular Formula
C16 H24 Cl N O4 S
Molecular Weight
361.884
InChI
InChI=1S/C16H24ClNO4S/c1-4-13(18-22-7-5-6-17)16-14(19)9-12(10-15(16)20)8-11(2)23(3)21/h5-6,11-12,19H,4,7-10H2,1-3H3/b6-5+,18-13+
Additionnal Information
IUPAC name: 2-[(E)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-3-hydroxy-5-(2-methylsulfinylpropyl)cyclohex-2-en-1-one
Shipping Conditions
Room Temperature

Chemical Information

Clethodim S-Methyl Sulfoxide
CAS Number116007-12-6
PubChem CID172934880
IUPAC Name2-[(E)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-3-hydroxy-5-(2-methylsulfinylpropyl)cyclohex-2-en-1-one
Molecular FormulaC16H24ClNO4S
Molecular Weight361.9
XLogP1.9
Topological Polar Surface Area95.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Heavy Atom Count23
Formal Charge0
Complexity542
SMILES
CC/C(=N\OC/C=C/Cl)/C1=C(CC(CC1=O)CC(C)S(=O)C)O
InChI
InChI=1S/C16H24ClNO4S/c1-4-13(18-22-7-5-6-17)16-14(19)9-12(10-15(16)20)8-11(2)23(3)21/h5-6,11-12,19H,4,7-10H2,1-3H3/b6-5+,18-13+
InChIKey
UQHZNYACFMFPQW-INDLIBJRSA-N
Chemical Structure
2D Structure
2D structure of Clethodim S-Methyl Sulfoxide
CAS: 116007-12-6
CID: 172934880
Formula: C16H24ClNO4S
MW: 361.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight361.9
XLogP31.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Exact Mass361.1114571
Monoisotopic Mass361.1114571
Topological Polar Surface Area95.2 Ų
Heavy Atom Count23
Formal Charge0
Complexity542
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count3
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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AR-C05372-01Clethodim Sulfoxide (cis-oxime isomer)
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