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ST33777

CAT: 0013-GTR19231852-02Size: 250 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19231852-02Size:250 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
ST33777
CAS Number
1343704-88-0
Purity
>98%
Smiles
C (C1=CC (Cl) =CC=C1Cl) (=O) CCSC
Molecular Formula
C10H10CL2OS
Molecular Weight
249.156799793243
Notes
For research use only.

Chemical Information

1-(2,5-Dichlorophenyl)-3-methylsulfanylpropan-1-one
CAS Number1343704-88-0
PubChem CID64165594
IUPAC Name1-(2,5-dichlorophenyl)-3-methylsulfanylpropan-1-one
Molecular FormulaC10H10Cl2OS
Molecular Weight249.16
XLogP3.4
Topological Polar Surface Area42.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
Heavy Atom Count14
Formal Charge0
Complexity199
SMILES
CSCCC(=O)C1=C(C=CC(=C1)Cl)Cl
InChI
InChI=1S/C10H10Cl2OS/c1-14-5-4-10(13)8-6-7(11)2-3-9(8)12/h2-3,6H,4-5H2,1H3
InChIKey
FXNRFFKPYNTXQT-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-(2,5-Dichlorophenyl)-3-methylsulfanylpropan-1-one
CAS: 1343704-88-0
CID: 64165594
Formula: C10H10Cl2OS
MW: 249.16
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight249.16
XLogP33.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
Exact Mass247.9829415
Monoisotopic Mass247.9829415
Topological Polar Surface Area42.4 Ų
Heavy Atom Count14
Formal Charge0
Complexity199
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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