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178998-28-2 | Benzenecarboximidothioic acid, 2-cyclohexen-1-yl ester, hydrobromide (1:1)
CAS No: 178998-28-2 Catalog No: AG0026NU MDL No:
Product Description
Catalog Number:
AG0026NU
Chemical Name:
Benzenecarboximidothioic acid, 2-cyclohexen-1-yl ester, hydrobromide (1:1)
CAS Number:
178998-28-2
Molecular Formula:
C13H16BrNS
Molecular Weight:
298.2418
IUPAC Name:
cyclohex-2-en-1-yl benzenecarboximidothioate;hydrobromide
InChI:
InChI=1S/C13H15NS.BrH/c14-13(11-7-3-1-4-8-11)15-12-9-5-2-6-10-12;/h1,3-5,7-9,12,14H,2,6,10H2;1H
InChI Key:
XZEXUTNQKQZJIH-UHFFFAOYSA-N
SMILES:
N=C(c1ccccc1)SC1CCCC=C1.Br
Properties
Complexity:
241
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
297.019g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
298.242g/mol
Monoisotopic Mass:
297.019g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
49.2A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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