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116954-14-4 | Thiophene, 3-butyl-2,5-diethynyl-
CAS No: 116954-14-4 Catalog No: AG000DF3 MDL No:
Product Description
Catalog Number:
AG000DF3
Chemical Name:
Thiophene, 3-butyl-2,5-diethynyl-
CAS Number:
116954-14-4
Molecular Formula:
C12H12S
Molecular Weight:
188.2887
IUPAC Name:
3-butyl-2,5-diethynylthiophene
InChI:
InChI=1S/C12H12S/c1-4-7-8-10-9-11(5-2)13-12(10)6-3/h2-3,9H,4,7-8H2,1H3
InChI Key:
BQFYUGBVVWKQGO-UHFFFAOYSA-N
SMILES:
CCCCc1cc(sc1C#C)C#C
Properties
Complexity:
249
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
188.066g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
188.288g/mol
Monoisotopic Mass:
188.066g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
28.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4
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