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116254-82-1 | 3-Buten-2-one, 3-methyl-4-(3-methyl-2-thienyl)-
CAS No: 116254-82-1 Catalog No: AG000C21 MDL No:
Product Description
Catalog Number:
AG000C21
Chemical Name:
3-Buten-2-one, 3-methyl-4-(3-methyl-2-thienyl)-
CAS Number:
116254-82-1
Molecular Formula:
C10H12OS
Molecular Weight:
180.2667
IUPAC Name:
3-methyl-4-(3-methylthiophen-2-yl)but-3-en-2-one
InChI:
InChI=1S/C10H12OS/c1-7-4-5-12-10(7)6-8(2)9(3)11/h4-6H,1-3H3
InChI Key:
AKTDPEIKNZLVBS-UHFFFAOYSA-N
SMILES:
CC(=O)C(=Cc1sccc1C)C
Properties
Complexity:
208
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
180.061g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
180.265g/mol
Monoisotopic Mass:
180.061g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
45.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
2.5
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