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1263098-95-8 | 2-Thiophenecarboxylic acid, 5-(3,3-dimethyl-1-butyn-1-yl)-
CAS No: 1263098-95-8 Catalog No: AG000SJH MDL No:
Product Description
Catalog Number:
AG000SJH
Chemical Name:
2-Thiophenecarboxylic acid, 5-(3,3-dimethyl-1-butyn-1-yl)-
CAS Number:
1263098-95-8
Molecular Formula:
C11H12O2S
Molecular Weight:
208.2768
IUPAC Name:
5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid
InChI:
InChI=1S/C11H12O2S/c1-11(2,3)7-6-8-4-5-9(14-8)10(12)13/h4-5H,1-3H3,(H,12,13)
InChI Key:
GYDPJDUIGDYSMM-UHFFFAOYSA-N
SMILES:
OC(=O)c1ccc(s1)C#CC(C)(C)C
Properties
Complexity:
289
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
208.056g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
208.275g/mol
Monoisotopic Mass:
208.056g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
65.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.6
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