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838848-51-4 | Thiocyanic acid, 4-(2,5-dioxo-1-pyrrolidinyl)phenyl ester
CAS No: 838848-51-4 Catalog No: AG004VEO MDL No:
Product Description
Catalog Number:
AG004VEO
Chemical Name:
Thiocyanic acid, 4-(2,5-dioxo-1-pyrrolidinyl)phenyl ester
CAS Number:
838848-51-4
Molecular Formula:
C11H8N2O2S
Molecular Weight:
232.2584
IUPAC Name:
[4-(2,5-dioxopyrrolidin-1-yl)phenyl] thiocyanate
InChI:
InChI=1S/C11H8N2O2S/c12-7-16-9-3-1-8(2-4-9)13-10(14)5-6-11(13)15/h1-4H,5-6H2
InChI Key:
FKRMVEIUFXBGOX-UHFFFAOYSA-N
SMILES:
N#CSc1ccc(cc1)N1C(=O)CCC1=O
Properties
Complexity:
336
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
232.031g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
232.257g/mol
Monoisotopic Mass:
232.031g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
86.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.1
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