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4160-63-8 | (4-Methoxyphenyl)(thiophen-2-yl)methanone
CAS No: 4160-63-8 Catalog No: AG003BW9 MDL No:MFCD00005440
Product Description
Catalog Number:
AG003BW9
Chemical Name:
(4-Methoxyphenyl)(thiophen-2-yl)methanone
CAS Number:
4160-63-8
Molecular Formula:
C12H10O2S
Molecular Weight:
218.2716
MDL Number:
MFCD00005440
IUPAC Name:
(4-methoxyphenyl)-thiophen-2-ylmethanone
InChI:
InChI=1S/C12H10O2S/c1-14-10-6-4-9(5-7-10)12(13)11-3-2-8-15-11/h2-8H,1H3
InChI Key:
KYVBFEMQEUXVQB-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1)C(=O)c1cccs1
EC Number:
223-997-6
NSC Number:
151248
Properties
Complexity:
222
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
218.04g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
218.27g/mol
Monoisotopic Mass:
218.04g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
54.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
Literature
| Title | Journal |
|---|---|
| Identification and characterisation of new inhibitors for the human hematopoietic prostaglandin D2 synthase. | European journal of medicinal chemistry 20100201 |
| Prediction of genotoxicity of chemical compounds by statistical learning methods. | Chemical research in toxicology 20050601 |
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