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88976-86-7 | 1,3,4-Thiadiazol-2(3H)-one, 3-(3-bromopropyl)-5-(trifluoromethyl)-
CAS No: 88976-86-7 Catalog No: AG0045QI MDL No:
Product Description
Catalog Number:
AG0045QI
Chemical Name:
1,3,4-Thiadiazol-2(3H)-one, 3-(3-bromopropyl)-5-(trifluoromethyl)-
CAS Number:
88976-86-7
Molecular Formula:
C6H6BrF3N2OS
Molecular Weight:
291.0888
IUPAC Name:
3-(3-bromopropyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-one
InChI:
InChI=1S/C6H6BrF3N2OS/c7-2-1-3-12-5(13)14-4(11-12)6(8,9)10/h1-3H2
InChI Key:
LQTYQGXJNKIWNP-UHFFFAOYSA-N
SMILES:
BrCCCn1nc(sc1=O)C(F)(F)F
Properties
Complexity:
268
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
289.934g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
291.086g/mol
Monoisotopic Mass:
289.934g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
58A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
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