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2,4-Dimethylphenylthioethanol

CAT: 0024-sc-335513Size: 50 gDry Ice: NoHazardous: No
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CAS Number
685892-25-5

Chemical Information

2-((2,4-Dimethylphenyl)thio)ethanol
CAS Number685892-25-5
PubChem CID2758634
IUPAC Name2-(2,4-dimethylphenyl)sulfanylethanol
Molecular FormulaC10H14OS
Molecular Weight182.28
XLogP2.5
Topological Polar Surface Area45.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Heavy Atom Count12
Formal Charge0
Complexity127
SMILES
CC1=CC(=C(C=C1)SCCO)C
InChI
InChI=1S/C10H14OS/c1-8-3-4-10(9(2)7-8)12-6-5-11/h3-4,7,11H,5-6H2,1-2H3
InChIKey
LXFCXDBDLQPKKS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-((2,4-Dimethylphenyl)thio)ethanol
CAS: 685892-25-5
CID: 2758634
Formula: C10H14OS
MW: 182.28
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight182.28
XLogP32.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Exact Mass182.07653624
Monoisotopic Mass182.07653624
Topological Polar Surface Area45.5 Ų
Heavy Atom Count12
Formal Charge0
Complexity127
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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