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86570-92-5 | Benzonitrile, 4-(5-heptyl-1,3-dithian-2-yl)-
CAS No: 86570-92-5 Catalog No: AG004LFI MDL No:
Product Description
Catalog Number:
AG004LFI
Chemical Name:
Benzonitrile, 4-(5-heptyl-1,3-dithian-2-yl)-
CAS Number:
86570-92-5
Molecular Formula:
C18H25NS2
Molecular Weight:
319.5278
IUPAC Name:
4-(5-heptyl-1,3-dithian-2-yl)benzonitrile
InChI:
InChI=1S/C18H25NS2/c1-2-3-4-5-6-7-16-13-20-18(21-14-16)17-10-8-15(12-19)9-11-17/h8-11,16,18H,2-7,13-14H2,1H3
InChI Key:
PGCJNLFQHSKNPY-UHFFFAOYSA-N
SMILES:
CCCCCCCC1CSC(SC1)c1ccc(cc1)C#N
Properties
Complexity:
319
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
319.143g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
319.525g/mol
Monoisotopic Mass:
319.143g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
74.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.5
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