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113854-93-6 | 2H-Azepin-2-one, 1-[5-[[2-(butylthio)ethyl]thio]pentyl]hexahydro-
CAS No: 113854-93-6 Catalog No: AG0009XN MDL No:
Product Description
Catalog Number:
AG0009XN
Chemical Name:
2H-Azepin-2-one, 1-[5-[[2-(butylthio)ethyl]thio]pentyl]hexahydro-
CAS Number:
113854-93-6
Molecular Formula:
C17H33NOS2
Molecular Weight:
331.5800
IUPAC Name:
1-[5-(2-butylsulfanylethylsulfanyl)pentyl]azepan-2-one
InChI:
InChI=1S/C17H33NOS2/c1-2-3-13-20-15-16-21-14-9-5-8-12-18-11-7-4-6-10-17(18)19/h2-16H2,1H3
InChI Key:
FWUGMXMEDIQDNB-UHFFFAOYSA-N
SMILES:
CCCCSCCSCCCCCN1CCCCCC1=O
Properties
Complexity:
261
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
331.2g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
331.577g/mol
Monoisotopic Mass:
331.2g/mol
Rotatable Bond Count:
12
Topological Polar Surface Area:
70.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.9
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