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159223-13-9 | 1,3-Dithiol-1-ium, 4,5-bis(hydroxymethyl)-2-(methylthio)-, iodide (1:1)
CAS No: 159223-13-9 Catalog No: AG001QJN MDL No:
Product Description
Catalog Number:
AG001QJN
Chemical Name:
1,3-Dithiol-1-ium, 4,5-bis(hydroxymethyl)-2-(methylthio)-, iodide (1:1)
CAS Number:
159223-13-9
Molecular Formula:
C6H9IO2S3
Molecular Weight:
336.2339
IUPAC Name:
[5-(hydroxymethyl)-2-methylsulfanyl-1,3-dithiol-1-ium-4-yl]methanol;iodide
InChI:
InChI=1S/C6H9O2S3.HI/c1-9-6-10-4(2-7)5(3-8)11-6;/h7-8H,2-3H2,1H3;1H/q+1;/p-1
InChI Key:
GJSAXNHBSSBGNK-UHFFFAOYSA-M
SMILES:
CSc1sc(c([s+]1)CO)CO.[I-]
Properties
Complexity:
110
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
335.881g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
336.22g/mol
Monoisotopic Mass:
335.881g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
122A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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