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4- (Ethylsulfanyl) -2-methylphenol

CAT: 0926-TAA97985-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0926-TAA97985-01Size:50 mg
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CAS Number
18979-85-6
MDL Number
MFCD22484232
Smiles
CCSC1=CC (=C (C=C1) O) C
Molecular Formula
C9H12OS
Molecular Weight
168.26 g/mol
Controlled
No

Chemical Information

4-(Ethylsulfanyl)-2-methylphenol
CAS Number18979-85-6
PubChem CID21433026
IUPAC Name4-ethylsulfanyl-2-methylphenol
Molecular FormulaC9H12OS
Molecular Weight168.26
XLogP2.2
Topological Polar Surface Area45.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Heavy Atom Count11
Formal Charge0
Complexity116
SMILES
CCSC1=CC(=C(C=C1)O)C
InChI
InChI=1S/C9H12OS/c1-3-11-8-4-5-9(10)7(2)6-8/h4-6,10H,3H2,1-2H3
InChIKey
JWSTUXKSAUURKX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-(Ethylsulfanyl)-2-methylphenol
CAS: 18979-85-6
CID: 21433026
Formula: C9H12OS
MW: 168.26
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight168.26
XLogP32.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass168.06088618
Monoisotopic Mass168.06088618
Topological Polar Surface Area45.5 Ų
Heavy Atom Count11
Formal Charge0
Complexity116
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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