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158956-23-1 | Thiophene, 2,5-dibromo-3-decyl-
CAS No: 158956-23-1 Catalog No: AG001R1X MDL No:MFCD00274314
Product Description
Catalog Number:
AG001R1X
Chemical Name:
Thiophene, 2,5-dibromo-3-decyl-
CAS Number:
158956-23-1
Molecular Formula:
C14H22Br2S
Molecular Weight:
382.1975
MDL Number:
MFCD00274314
IUPAC Name:
2,5-dibromo-3-decylthiophene
InChI:
InChI=1S/C14H22Br2S/c1-2-3-4-5-6-7-8-9-10-12-11-13(15)17-14(12)16/h11H,2-10H2,1H3
InChI Key:
CQDSRZZKSUNTSB-UHFFFAOYSA-N
SMILES:
CCCCCCCCCCc1cc(sc1Br)Br
Properties
Complexity:
187
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
381.979g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
382.198g/mol
Monoisotopic Mass:
379.981g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
28.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
8.8
Literature
| Title | Journal |
|---|---|
| Prediction of genotoxicity of chemical compounds by statistical learning methods. | Chemical research in toxicology 20050601 |
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