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102696-71-9 | 2-Propenoic acid, 3-(3-thienyl)-, (2E)-
CAS No: 102696-71-9 Catalog No: AG00085C MDL No:MFCD00014535
Product Description
Catalog Number:
AG00085C
Chemical Name:
2-Propenoic acid, 3-(3-thienyl)-, (2E)-
CAS Number:
102696-71-9
Molecular Formula:
C7H6O2S
Molecular Weight:
154.1863
MDL Number:
MFCD00014535
IUPAC Name:
(E)-3-thiophen-3-ylprop-2-enoic acid
InChI:
InChI=1S/C7H6O2S/c8-7(9)2-1-6-3-4-10-5-6/h1-5H,(H,8,9)/b2-1+
InChI Key:
VYRYYUKILKRGDN-OWOJBTEDSA-N
SMILES:
OC(=O)/C=C/c1cscc1
EC Number:
214-800-4
Properties
Complexity:
154
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
154.009g/mol
Formal Charge:
0
Heavy Atom Count:
10
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
154.183g/mol
Monoisotopic Mass:
154.009g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
65.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6
Literature
| Title | Journal |
|---|---|
| Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. | Bioorganic & medicinal chemistry letters 20101101 |
| Prediction of genotoxicity of chemical compounds by statistical learning methods. | Chemical research in toxicology 20050601 |
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