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Compound Fr12499

CAT: 0931-Fr12499-01Size: 200 mgDry Ice: NoHazardous: No
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CAT#:0931-Fr12499-01Size:200 mg
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CAS Number
33617-67-3
Purity
0.9991
Bioactivity
Compound Fr12499, with CAS No. 33617-67-3, is a fragment molecule that serves as an important scaffold for molecular linking, expansion, and modification. Compound Fr12499 provides a structural basis and research tool for the design and screening of novel drug candidates, and is commonly used in drug discovery, drug synthesis, and related research.
Smiles
COc1cccc(OC)c1SC
Molecular Formula
C9H12O2S
Molecular Weight
184.26
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

1,3-Dimethoxy-2-(methylthio)benzene

1,3-Dimethoxy-2-(methylthio)benzene is a dimethoxybenzene.

CAS Number33617-67-3
PubChem CID603551
IUPAC Name1,3-dimethoxy-2-methylsulfanylbenzene
Molecular FormulaC9H12O2S
Molecular Weight184.26
XLogP2
Topological Polar Surface Area43.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Heavy Atom Count12
Formal Charge0
Complexity118
SMILES
COC1=C(C(=CC=C1)OC)SC
InChI
InChI=1S/C9H12O2S/c1-10-7-5-4-6-8(11-2)9(7)12-3/h4-6H,1-3H3
InChIKey
UASQOZQFGVJMFY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1,3-Dimethoxy-2-(methylthio)benzene
CAS: 33617-67-3
CID: 603551
Formula: C9H12O2S
MW: 184.26
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight184.26
XLogP32
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass184.05580079
Monoisotopic Mass184.05580079
Topological Polar Surface Area43.8 Ų
Heavy Atom Count12
Formal Charge0
Complexity118
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

Related Products

CatalogName
Fr12497-01Compound Fr12497
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Fr12199-01Compound Fr12199
Fr13499-01Compound Fr13499
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Fr12419-01Compound Fr12419
Fr12299-01Compound Fr12299
Fr12494-01Compound Fr12494
Fr12999-01Compound Fr12999
Fr14499-01Compound Fr14499

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