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114628-96-5 | Ethanone, 2-(pentylthio)-1-phenyl-
CAS No: 114628-96-5 Catalog No: AG000EW8 MDL No:
Product Description
Catalog Number:
AG000EW8
Chemical Name:
Ethanone, 2-(pentylthio)-1-phenyl-
CAS Number:
114628-96-5
Molecular Formula:
C13H18OS
Molecular Weight:
222.3464
IUPAC Name:
2-pentylsulfanyl-1-phenylethanone
InChI:
InChI=1S/C13H18OS/c1-2-3-7-10-15-11-13(14)12-8-5-4-6-9-12/h4-6,8-9H,2-3,7,10-11H2,1H3
InChI Key:
ZZTHRKOAMWRQTA-UHFFFAOYSA-N
SMILES:
CCCCCSCC(=O)c1ccccc1
Properties
Complexity:
173
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
222.108g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
222.346g/mol
Monoisotopic Mass:
222.108g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
42.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.1
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