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1195771-65-3 | Pentanoic acid, 4-cyano-4-[[(ethylthio)thioxomethyl]thio]-, 2,5-dioxo-1-pyrrolidinyl ester
CAS No: 1195771-65-3 Catalog No: AG000IYN MDL No:
Product Description
Catalog Number:
AG000IYN
Chemical Name:
Pentanoic acid, 4-cyano-4-[[(ethylthio)thioxomethyl]thio]-, 2,5-dioxo-1-pyrrolidinyl ester
CAS Number:
1195771-65-3
Molecular Formula:
C13H16N2O4S3
Molecular Weight:
360.4721
IUPAC Name:
(2,5-dioxopyrrolidin-1-yl) 4-cyano-4-ethylsulfanylcarbothioylsulfanylpentanoate
InChI:
InChI=1S/C13H16N2O4S3/c1-3-21-12(20)22-13(2,8-14)7-6-11(18)19-15-9(16)4-5-10(15)17/h3-7H2,1-2H3
InChI Key:
YNKNGAHVZJLFGL-UHFFFAOYSA-N
SMILES:
CCSC(=S)SC(C#N)(CCC(=O)ON1C(=O)CCC1=O)C
Properties
Complexity:
527
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
360.027g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
360.461g/mol
Monoisotopic Mass:
360.027g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
170A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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