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4-Ethylthioanisole

CAT: 0024-sc-323134ASize: 5 gDry Ice: NoHazardous: No
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CAT#:0024-sc-323134ASize:5 g
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CAS Number
31218-75-4

Chemical Information

4-Ethylthioanisole
CAS Number31218-75-4
PubChem CID2758905
IUPAC Name1-ethyl-4-methylsulfanylbenzene
Molecular FormulaC9H12S
Molecular Weight152.26
XLogP3.4
Topological Polar Surface Area25.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
Heavy Atom Count10
Formal Charge0
Complexity82
SMILES
CCC1=CC=C(C=C1)SC
InChI
InChI=1S/C9H12S/c1-3-8-4-6-9(10-2)7-5-8/h4-7H,3H2,1-2H3
InChIKey
HETCYASWPLGPGT-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-Ethylthioanisole
CAS: 31218-75-4
CID: 2758905
Formula: C9H12S
MW: 152.26
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight152.26
XLogP33.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
Exact Mass152.06597156
Monoisotopic Mass152.06597156
Topological Polar Surface Area25.3 Ų
Heavy Atom Count10
Formal Charge0
Complexity82.7
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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