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64807-91-6 | 2H-Isoindole, 1-[(1,1-dimethylethyl)thio]-2-propyl-
CAS No: 64807-91-6 Catalog No: AG00H689 MDL No:
Product Description
Catalog Number:
AG00H689
Chemical Name:
2H-Isoindole, 1-[(1,1-dimethylethyl)thio]-2-propyl-
CAS Number:
64807-91-6
Molecular Formula:
C15H21NS
Molecular Weight:
247.3989
IUPAC Name:
1-tert-butylsulfanyl-2-propylisoindole
InChI:
InChI=1S/C15H21NS/c1-5-10-16-11-12-8-6-7-9-13(12)14(16)17-15(2,3)4/h6-9,11H,5,10H2,1-4H3
InChI Key:
DHUKQEVUQMZMMD-UHFFFAOYSA-N
SMILES:
CCCn1cc2c(c1SC(C)(C)C)cccc2
Properties
Complexity:
246
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
247.139g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
247.4g/mol
Monoisotopic Mass:
247.139g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
30.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.6
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