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113760-65-9 | Acetic acid, 2,2'-[carbonothioylbis(thio)]bis-, dibutyl ester (9CI)
CAS No: 113760-65-9 Catalog No: AG0009LB MDL No:
Product Description
Catalog Number:
AG0009LB
Chemical Name:
Acetic acid, 2,2'-[carbonothioylbis(thio)]bis-, dibutyl ester (9CI)
CAS Number:
113760-65-9
Molecular Formula:
C13H22O4S3
Molecular Weight:
338.5064
IUPAC Name:
butyl 2-(2-butoxy-2-oxoethyl)sulfanylcarbothioylsulfanylacetate
InChI:
InChI=1S/C13H22O4S3/c1-3-5-7-16-11(14)9-19-13(18)20-10-12(15)17-8-6-4-2/h3-10H2,1-2H3
InChI Key:
KAKCVPPSCABZEB-UHFFFAOYSA-N
SMILES:
CCCCOC(=O)CSC(=S)SCC(=O)OCCCC
Properties
Complexity:
280
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
338.068g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
338.495g/mol
Monoisotopic Mass:
338.068g/mol
Rotatable Bond Count:
14
Topological Polar Surface Area:
135A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.5
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