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Home > Other Building Blocks > 13679-72-6
13679-72-6 | Ethanone, 1-(3-methyl-2-thienyl)-
CAS No: 13679-72-6 Catalog No: AG0012DL MDL No:MFCD00005443
Product Description
Catalog Number:
AG0012DL
Chemical Name:
Ethanone, 1-(3-methyl-2-thienyl)-
CAS Number:
13679-72-6
Molecular Formula:
C7H8OS
Molecular Weight:
140.2028
MDL Number:
MFCD00005443
IUPAC Name:
1-(3-methylthiophen-2-yl)ethanone
InChI:
InChI=1S/C7H8OS/c1-5-3-4-9-7(5)6(2)8/h3-4H,1-2H3
InChI Key:
YBJDKNXEWQSGEL-UHFFFAOYSA-N
SMILES:
CC(=O)c1sccc1C
EC Number:
237-179-1
NSC Number:
170616
Properties
Complexity:
122
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
140.03g/mol
Formal Charge:
0
Heavy Atom Count:
9
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
140.2g/mol
Monoisotopic Mass:
140.03g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
45.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2
Literature
| Title | Journal |
|---|---|
| Prediction of genotoxicity of chemical compounds by statistical learning methods. | Chemical research in toxicology 20050601 |
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