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82560-68-7 | Carbamic acid,[[(cyanomethyl)(1-methylethyl)amino]thio]methyl-,2,3-dihydro-2,2-dimethyl-7-benzofuranyl ester (9CI)
CAS No: 82560-68-7 Catalog No: AG005DXH MDL No:
Product Description
Catalog Number:
AG005DXH
Chemical Name:
Carbamic acid,[[(cyanomethyl)(1-methylethyl)amino]thio]methyl-,2,3-dihydro-2,2-dimethyl-7-benzofuranyl ester (9CI)
CAS Number:
82560-68-7
Molecular Formula:
C17H23N3O3S
Molecular Weight:
349.4478
IUPAC Name:
(2,2-dimethyl-3H-1-benzofuran-7-yl) N-[cyanomethyl(propan-2-yl)amino]sulfanyl-N-methylcarbamate
InChI:
InChI=1S/C17H23N3O3S/c1-12(2)20(10-9-18)24-19(5)16(21)22-14-8-6-7-13-11-17(3,4)23-15(13)14/h6-8,12H,10-11H2,1-5H3
InChI Key:
GKJHNOQJWRWASI-UHFFFAOYSA-N
SMILES:
CC(N(CC#N)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)C
Properties
Complexity:
503
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
349.146g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
349.449g/mol
Monoisotopic Mass:
349.146g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
91.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.8
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