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87696-90-0 | Ethanethioic acid, S-[2-(2-phenyl-1-pyrrolidinyl)phenyl] ester
CAS No: 87696-90-0 Catalog No: AG004JP8 MDL No:
Product Description
Catalog Number:
AG004JP8
Chemical Name:
Ethanethioic acid, S-[2-(2-phenyl-1-pyrrolidinyl)phenyl] ester
CAS Number:
87696-90-0
Molecular Formula:
C18H19NOS
Molecular Weight:
297.4146
IUPAC Name:
S-[2-(2-phenylpyrrolidin-1-yl)phenyl] ethanethioate
InChI:
InChI=1S/C18H19NOS/c1-14(20)21-18-12-6-5-10-17(18)19-13-7-11-16(19)15-8-3-2-4-9-15/h2-6,8-10,12,16H,7,11,13H2,1H3
InChI Key:
HKSOVWMDAUGXII-UHFFFAOYSA-N
SMILES:
CC(=O)Sc1ccccc1N1CCCC1c1ccccc1
Properties
Complexity:
353
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
297.119g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
297.416g/mol
Monoisotopic Mass:
297.119g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
45.6A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
4.4
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