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869949-78-0 | 4-Cyclopropyl-2-mercapto-6-trifluoromethyl-nicotinonitrile
CAS No: 869949-78-0 Catalog No: AG01EY0H MDL No:MFCD03422719
Product Description
Catalog Number:
AG01EY0H
Chemical Name:
4-Cyclopropyl-2-mercapto-6-trifluoromethyl-nicotinonitrile
CAS Number:
869949-78-0
Molecular Formula:
C10H7F3N2S
Molecular Weight:
244.2362
MDL Number:
MFCD03422719
IUPAC Name:
4-cyclopropyl-2-sulfanylidene-6-(trifluoromethyl)-1H-pyridine-3-carbonitrile
InChI:
InChI=1S/C10H7F3N2S/c11-10(12,13)8-3-6(5-1-2-5)7(4-14)9(16)15-8/h3,5H,1-2H2,(H,15,16)
InChI Key:
LRVHLJFAHIJYNJ-UHFFFAOYSA-N
SMILES:
N#Cc1c(S)nc(cc1C1CC1)C(F)(F)F
Properties
Complexity:
460
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
244.028g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
244.235g/mol
Monoisotopic Mass:
244.028g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
67.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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