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114691-31-5 | 3-Butyn-1-ol, 4-[5-(1,3-butadiyn-1-yl)-2-thienyl]-2-chloro-, 1-acetate
CAS No: 114691-31-5 Catalog No: AG000F25 MDL No:
Product Description
Catalog Number:
AG000F25
Chemical Name:
3-Butyn-1-ol, 4-[5-(1,3-butadiyn-1-yl)-2-thienyl]-2-chloro-, 1-acetate
CAS Number:
114691-31-5
Molecular Formula:
C14H9ClO2S
Molecular Weight:
276.7381
IUPAC Name:
[4-(5-buta-1,3-diynylthiophen-2-yl)-2-chlorobut-3-ynyl] acetate
InChI:
InChI=1S/C14H9ClO2S/c1-3-4-5-13-8-9-14(18-13)7-6-12(15)10-17-11(2)16/h1,8-9,12H,10H2,2H3
InChI Key:
NSNKOTXFJDNDDD-UHFFFAOYSA-N
SMILES:
CC(=O)OCC(C#Cc1ccc(s1)C#CC#C)Cl
Properties
Complexity:
490
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
276.001g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
276.734g/mol
Monoisotopic Mass:
276.001g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
54.5A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3
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