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3085-45-8

3085-45-8 | THIODIGLYCOL SULFOXIDE

CAS No: 3085-45-8 Catalog No: AG00BDNR MDL No:MFCD00020611

Product Description

Catalog Number:
AG00BDNR
Chemical Name:
THIODIGLYCOL SULFOXIDE
CAS Number:
3085-45-8
Molecular Formula:
C4H10O3S
Molecular Weight:
138.1854
MDL Number:
MFCD00020611
IUPAC Name:
2-(2-hydroxyethylsulfinyl)ethanol
InChI:
InChI=1S/C4H10O3S/c5-1-3-8(7)4-2-6/h5-6H,1-4H2
InChI Key:
XHKPPUVICXLDRJ-UHFFFAOYSA-N
SMILES:
OCCS(=O)CCO
NSC Number:
743000

Properties

Complexity:
65.7  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
138.035g/mol
Formal Charge:
0
Heavy Atom Count:
8  
Hydrogen Bond Acceptor Count:
4  
Hydrogen Bond Donor Count:
2  
Isotope Atom Count:
0
Molecular Weight:
138.181g/mol
Monoisotopic Mass:
138.035g/mol
Rotatable Bond Count:
4  
Topological Polar Surface Area:
76.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-2.1  

Literature

Title Journal
Analysis of urinary metabolites of sulfur mustard in two individuals after accidental exposure. Journal of analytical toxicology 20080101
Analysis of the sulphur mustard metabolites thiodiglycol and thiodiglycol sulphoxide in urine using isotope-dilution gas chromatography-ion trap tandem mass spectrometry. Journal of chromatography. B, Analytical technologies in the biomedical and life sciences 20070101

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