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89036-05-5 | Acetic acid, [(5-isothiocyanato-1H-benzimidazol-2-yl)thio]-, ethyl ester
CAS No: 89036-05-5 Catalog No: AG0042PY MDL No:
Product Description
Catalog Number:
AG0042PY
Chemical Name:
Acetic acid, [(5-isothiocyanato-1H-benzimidazol-2-yl)thio]-, ethyl ester
CAS Number:
89036-05-5
Molecular Formula:
C12H11N3O2S2
Molecular Weight:
293.3646
IUPAC Name:
ethyl 2-[(6-isothiocyanato-1H-benzimidazol-2-yl)sulfanyl]acetate
InChI:
InChI=1S/C12H11N3O2S2/c1-2-17-11(16)6-19-12-14-9-4-3-8(13-7-18)5-10(9)15-12/h3-5H,2,6H2,1H3,(H,14,15)
InChI Key:
RSWNMRGKHJGWCQ-UHFFFAOYSA-N
SMILES:
CCOC(=O)CSc1nc2c([nH]1)ccc(c2)N=C=S
Properties
Complexity:
374
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
293.029g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
293.359g/mol
Monoisotopic Mass:
293.029g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
125A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4
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