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88761-86-8 | 2H-Isoindole-2-butanoic acid, 1-[(2-hydroxyethyl)thio]-
CAS No: 88761-86-8 Catalog No: AG008B7I MDL No:
Product Description
Catalog Number:
AG008B7I
Chemical Name:
2H-Isoindole-2-butanoic acid, 1-[(2-hydroxyethyl)thio]-
CAS Number:
88761-86-8
Molecular Formula:
C14H17NO3S
Molecular Weight:
279.3547
IUPAC Name:
4-[1-(2-hydroxyethylsulfanyl)isoindol-2-yl]butanoic acid
InChI:
InChI=1S/C14H17NO3S/c16-8-9-19-14-12-5-2-1-4-11(12)10-15(14)7-3-6-13(17)18/h1-2,4-5,10,16H,3,6-9H2,(H,17,18)
InChI Key:
CAOAJOKWKMWKKK-UHFFFAOYSA-N
SMILES:
OCCSc1n(CCCC(=O)O)cc2c1cccc2
Properties
Complexity:
300
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
279.093g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
279.354g/mol
Monoisotopic Mass:
279.093g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
87.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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