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245112-69-0 | Octanoic acid, 6,8-bis[[3-(methylthio)-1-oxopropyl]thio]-, methyl ester
CAS No: 245112-69-0 Catalog No: AG002OD5 MDL No:
Product Description
Catalog Number:
AG002OD5
Chemical Name:
Octanoic acid, 6,8-bis[[3-(methylthio)-1-oxopropyl]thio]-, methyl ester
CAS Number:
245112-69-0
Molecular Formula:
C17H30O4S4
Molecular Weight:
426.6777
IUPAC Name:
methyl 6,8-bis(3-methylsulfanylpropanoylsulfanyl)octanoate
InChI:
InChI=1S/C17H30O4S4/c1-21-15(18)7-5-4-6-14(25-17(20)10-12-23-3)8-13-24-16(19)9-11-22-2/h14H,4-13H2,1-3H3
InChI Key:
HBKIMKKJGSOZFO-UHFFFAOYSA-N
SMILES:
CSCCC(=O)SC(CCSC(=O)CCSC)CCCCC(=O)OC
Properties
Complexity:
391
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
426.103g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
426.663g/mol
Monoisotopic Mass:
426.103g/mol
Rotatable Bond Count:
18
Topological Polar Surface Area:
162A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.6
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