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3-Acetamidothioanisole

CAT: 0024-sc-312250Size: 5 gDry Ice: NoHazardous: No
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CAT#:0024-sc-312250Size:5 g
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CAS Number
2524-78-9

Chemical Information

N-Acetyl-3-methylthio-aniline
CAS Number2524-78-9
PubChem CID17308
IUPAC NameN-[3-(sulfanylmethyl)phenyl]acetamide
Molecular FormulaC9H11NOS
Molecular Weight181.26
XLogP1.4
Topological Polar Surface Area30.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Heavy Atom Count12
Formal Charge0
Complexity161
SMILES
CC(=O)NC1=CC=CC(=C1)CS
InChI
InChI=1S/C9H11NOS/c1-7(11)10-9-4-2-3-8(5-9)6-12/h2-5,12H,6H2,1H3,(H,10,11)
InChIKey
XKSHGBQHPUBJLB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-Acetyl-3-methylthio-aniline
CAS: 2524-78-9
CID: 17308
Formula: C9H11NOS
MW: 181.26
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight181.26
XLogP31.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass181.05613515
Monoisotopic Mass181.05613515
Topological Polar Surface Area30.1 Ų
Heavy Atom Count12
Formal Charge0
Complexity161
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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