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114171-77-6 | Thiocyanic acid, 7-(diethylamino)-4-methyl-2-oxo-2H-1-benzopyran-3-yl ester
CAS No: 114171-77-6 Catalog No: AG000APX MDL No:
Product Description
Catalog Number:
AG000APX
Chemical Name:
Thiocyanic acid, 7-(diethylamino)-4-methyl-2-oxo-2H-1-benzopyran-3-yl ester
CAS Number:
114171-77-6
Molecular Formula:
C15H16N2O2S
Molecular Weight:
288.3647
IUPAC Name:
[7-(diethylamino)-4-methyl-2-oxochromen-3-yl] thiocyanate
InChI:
InChI=1S/C15H16N2O2S/c1-4-17(5-2)11-6-7-12-10(3)14(20-9-16)15(18)19-13(12)8-11/h6-8H,4-5H2,1-3H3
InChI Key:
KGDNJUMHXJGLRF-UHFFFAOYSA-N
SMILES:
N#CSc1c(=O)oc2c(c1C)ccc(c2)N(CC)CC
Properties
Complexity:
462
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
288.093g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
288.365g/mol
Monoisotopic Mass:
288.093g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
78.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.5
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