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16494-36-3 | Thiophene, 2-iodo-5-methyl-
CAS No: 16494-36-3 Catalog No: AG001V6X MDL No:MFCD00022492
Product Description
Catalog Number:
AG001V6X
Chemical Name:
Thiophene, 2-iodo-5-methyl-
CAS Number:
16494-36-3
Molecular Formula:
C5H5IS
Molecular Weight:
224.0627
MDL Number:
MFCD00022492
IUPAC Name:
2-iodo-5-methylthiophene
InChI:
InChI=1S/C5H5IS/c1-4-2-3-5(6)7-4/h2-3H,1H3
InChI Key:
NAZNQEXKAPLVKC-UHFFFAOYSA-N
SMILES:
Cc1ccc(s1)I
Properties
Complexity:
65.1
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
223.916g/mol
Formal Charge:
0
Heavy Atom Count:
7
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
224.059g/mol
Monoisotopic Mass:
223.916g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
28.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
Literature
| Title | Journal |
|---|---|
| Prediction of genotoxicity of chemical compounds by statistical learning methods. | Chemical research in toxicology 20050601 |
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