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89487-14-9 | 2H-Isoindole-2-butanoic acid, 1-[(1,1-dimethylethyl)thio]-
CAS No: 89487-14-9 Catalog No: AG0041J5 MDL No:
Product Description
Catalog Number:
AG0041J5
Chemical Name:
2H-Isoindole-2-butanoic acid, 1-[(1,1-dimethylethyl)thio]-
CAS Number:
89487-14-9
Molecular Formula:
C16H21NO2S
Molecular Weight:
291.4084
IUPAC Name:
4-(1-tert-butylsulfanylisoindol-2-yl)butanoic acid
InChI:
InChI=1S/C16H21NO2S/c1-16(2,3)20-15-13-8-5-4-7-12(13)11-17(15)10-6-9-14(18)19/h4-5,7-8,11H,6,9-10H2,1-3H3,(H,18,19)
InChI Key:
XBRHTWYXDBZNTR-UHFFFAOYSA-N
SMILES:
OC(=O)CCCn1cc2c(c1SC(C)(C)C)cccc2
Properties
Complexity:
340
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
291.129g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
291.409g/mol
Monoisotopic Mass:
291.129g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
67.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.5
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