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832077-48-2 | Ethanone, 2-isothiocyanato-1-(4-oxazolyl)-
CAS No: 832077-48-2 Catalog No: AG00597A MDL No:MFCD24710416
Product Description
Catalog Number:
AG00597A
Chemical Name:
Ethanone, 2-isothiocyanato-1-(4-oxazolyl)-
CAS Number:
832077-48-2
Molecular Formula:
C6H4N2O2S
Molecular Weight:
168.1732
MDL Number:
MFCD24710416
IUPAC Name:
2-isothiocyanato-1-(1,3-oxazol-4-yl)ethanone
InChI:
InChI=1S/C6H4N2O2S/c9-6(1-7-4-11)5-2-10-3-8-5/h2-3H,1H2
InChI Key:
HPDPMBKBNZZBCA-UHFFFAOYSA-N
SMILES:
C(C(=O)c1cocn1)N=C=S
Properties
Complexity:
201
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
167.999g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
168.17g/mol
Monoisotopic Mass:
167.999g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
87.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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