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113997-87-8 | Ethanamine, 2-(1,3-dithiolan-2-ylidene)-, 4-methylbenzenesulfonate (1:1)
CAS No: 113997-87-8 Catalog No: AG000A98 MDL No:
Product Description
Catalog Number:
AG000A98
Chemical Name:
Ethanamine, 2-(1,3-dithiolan-2-ylidene)-, 4-methylbenzenesulfonate (1:1)
CAS Number:
113997-87-8
Molecular Formula:
C12H17NO3S3
Molecular Weight:
319.4633
IUPAC Name:
2-(1,3-dithiolan-2-ylidene)ethanamine;4-methylbenzenesulfonic acid
InChI:
InChI=1S/C7H8O3S.C5H9NS2/c1-6-2-4-7(5-3-6)11(8,9)10;6-2-1-5-7-3-4-8-5/h2-5H,1H3,(H,8,9,10);1H,2-4,6H2
InChI Key:
FVBBCBPRPSJDAS-UHFFFAOYSA-N
SMILES:
Cc1ccc(cc1)S(=O)(=O)O.NCC=C1SCCS1
Properties
Complexity:
299
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
319.037g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
319.452g/mol
Monoisotopic Mass:
319.037g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
139A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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