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125947-19-5 | Butanedioic acid, 2-[[(dibutylamino)thioxomethyl]thio]-, 1,4-dibutyl ester
CAS No: 125947-19-5 Catalog No: AG000QKM MDL No:
Product Description
Catalog Number:
AG000QKM
Chemical Name:
Butanedioic acid, 2-[[(dibutylamino)thioxomethyl]thio]-, 1,4-dibutyl ester
CAS Number:
125947-19-5
Molecular Formula:
C21H39NO4S2
Molecular Weight:
433.6687
IUPAC Name:
dibutyl 2-(dibutylcarbamothioylsulfanyl)butanedioate
InChI:
InChI=1S/C21H39NO4S2/c1-5-9-13-22(14-10-6-2)21(27)28-18(20(24)26-16-12-8-4)17-19(23)25-15-11-7-3/h18H,5-17H2,1-4H3
InChI Key:
QAPYMUUKHAZRFJ-UHFFFAOYSA-N
SMILES:
CCCCOC(=O)C(SC(=S)N(CCCC)CCCC)CC(=O)OCCCC
Properties
Complexity:
438
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
433.232g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
433.666g/mol
Monoisotopic Mass:
433.232g/mol
Rotatable Bond Count:
19
Topological Polar Surface Area:
113A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
6.1
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