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DMST solution

CAT: 0024-sc-234836Size: 2 mLDry Ice: NoHazardous: No
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CAT#:0024-sc-234836Size:2 mL
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CAS Number
66840-71-9

Chemical Information

N,N-Dimethyl-N'-p-tolylsulphamide

N,N-dimethyl-N'-p-tolylsulfamide is a member of the class of sulfamides that is N,N-dimethylsulfuric diamide substituted by a 4-methylphenyl group at the amino nitrogen atom. It is a metabolite of the agrochemical tolylfluanid. It has a role as a marine xenobiotic metabolite.

CAS Number66840-71-9
PubChem CID738302
IUPAC Name1-(dimethylsulfamoylamino)-4-methylbenzene
Molecular FormulaC9H14N2O2S
Molecular Weight214.29
XLogP1.2
Topological Polar Surface Area57.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count14
Formal Charge0
Complexity261
SMILES
CC1=CC=C(C=C1)NS(=O)(=O)N(C)C
InChI
InChI=1S/C9H14N2O2S/c1-8-4-6-9(7-5-8)10-14(12,13)11(2)3/h4-7,10H,1-3H3
InChIKey
UDCDOJQOXWCCSD-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N,N-Dimethyl-N'-p-tolylsulphamide
CAS: 66840-71-9
CID: 738302
Formula: C9H14N2O2S
MW: 214.29
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight214.29
XLogP31.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass214.07759887
Monoisotopic Mass214.07759887
Topological Polar Surface Area57.8 Ų
Heavy Atom Count14
Formal Charge0
Complexity261
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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