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229621-21-0 | 1H-Pyrrol-1-yloxy, 2,5-dihydro-2,2,5,5-tetramethyl-3,4-bis[[(methylsulfonyl)thio]methyl]- (9CI)
CAS No: 229621-21-0 Catalog No: AG002LPG MDL No:
Product Description
Catalog Number:
AG002LPG
Chemical Name:
1H-Pyrrol-1-yloxy, 2,5-dihydro-2,2,5,5-tetramethyl-3,4-bis[[(methylsulfonyl)thio]methyl]- (9CI)
CAS Number:
229621-21-0
Molecular Formula:
C12H22NO5S4
Molecular Weight:
388.5668
IUPAC Name:
1-hydroxy-2,2,5,5-tetramethyl-3,4-bis(methylsulfonylsulfanylmethyl)pyrrole
InChI:
InChI=1S/C12H23NO5S4/c1-11(2)9(7-19-21(5,15)16)10(8-20-22(6,17)18)12(3,4)13(11)14/h14H,7-8H2,1-6H3
InChI Key:
IPKHEJLDAPALOH-UHFFFAOYSA-N
SMILES:
[O]N1C(C)(C)C(=C(C1(C)C)CSS(=O)(=O)C)CSS(=O)(=O)C
Properties
Complexity:
607
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
389.046g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
389.558g/mol
Monoisotopic Mass:
389.046g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
159A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.5
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