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127891-62-7 | Acetonitrile, 2-amino-2-(phenylthio)-
CAS No: 127891-62-7 Catalog No: AG000XI9 MDL No:
Product Description
Catalog Number:
AG000XI9
Chemical Name:
Acetonitrile, 2-amino-2-(phenylthio)-
CAS Number:
127891-62-7
Molecular Formula:
C8H8N2S
Molecular Weight:
164.2275
IUPAC Name:
2-amino-2-phenylsulfanylacetonitrile
InChI:
InChI=1S/C8H8N2S/c9-6-8(10)11-7-4-2-1-3-5-7/h1-5,8H,10H2
InChI Key:
RQLUXQCHLHTFTA-UHFFFAOYSA-N
SMILES:
NC(Sc1ccccc1)C#N
Properties
Complexity:
155
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
164.041g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
164.226g/mol
Monoisotopic Mass:
164.041g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
75.1A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.4
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