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88708-44-5 | Piperazine, 1-[2-(phenylthio)ethyl]-, (2Z)-2-butenedioate (1:2)
CAS No: 88708-44-5 Catalog No: AG0046DP MDL No:
Product Description
Catalog Number:
AG0046DP
Chemical Name:
Piperazine, 1-[2-(phenylthio)ethyl]-, (2Z)-2-butenedioate (1:2)
CAS Number:
88708-44-5
Molecular Formula:
C20H26N2O8S
Molecular Weight:
454.4940
IUPAC Name:
but-2-enedioic acid;1-(2-phenylsulfanylethyl)piperazine
InChI:
InChI=1S/C12H18N2S.2C4H4O4/c1-2-4-12(5-3-1)15-11-10-14-8-6-13-7-9-14;2*5-3(6)1-2-4(7)8/h1-5,13H,6-11H2;2*1-2H,(H,5,6)(H,7,8)
InChI Key:
IXDIZFSGAQRGFO-UHFFFAOYSA-N
SMILES:
N1CCN(CC1)CCSc1ccccc1.OC(=O)/C=C\C(=O)O.OC(=O)/C=C\C(=O)O
Properties
Complexity:
282
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
454.141g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
11
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
454.494g/mol
Monoisotopic Mass:
454.141g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
190A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
2
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