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903522-15-6 | 3-IODO-4-METHYLBENZOTHIOAMIDE
CAS No: 903522-15-6 Catalog No: AG006FEN MDL No:
Product Description
Catalog Number:
AG006FEN
Chemical Name:
3-IODO-4-METHYLBENZOTHIOAMIDE
CAS Number:
903522-15-6
Molecular Formula:
C8H8INS
Molecular Weight:
277.1253
IUPAC Name:
3-iodo-4-methylbenzenecarbothioamide
InChI:
InChI=1S/C8H8INS/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4H,1H3,(H2,10,11)
InChI Key:
ZRNBJMPOUYWNNT-UHFFFAOYSA-N
SMILES:
NC(=S)c1ccc(c(c1)I)C
Properties
Complexity:
160
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
276.942g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
277.123g/mol
Monoisotopic Mass:
276.942g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
58.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
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