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1161-52-0 | 3-Butyne-1,2-diol, 4-[5-(1,3-pentadiyn-1-yl)-2-thienyl]-, 1,2-diacetate
CAS No: 1161-52-0 Catalog No: AG000BNU MDL No:
Product Description
Catalog Number:
AG000BNU
Chemical Name:
3-Butyne-1,2-diol, 4-[5-(1,3-pentadiyn-1-yl)-2-thienyl]-, 1,2-diacetate
CAS Number:
1161-52-0
Molecular Formula:
C17H14O4S
Molecular Weight:
314.3557
IUPAC Name:
acetic acid;4-(5-penta-1,3-diynylthiophen-2-yl)but-3-yne-1,2-diol
InChI:
InChI=1S/C13H10O2S.2C2H4O2/c1-2-3-4-5-12-8-9-13(16-12)7-6-11(15)10-14;2*1-2(3)4/h8-9,11,14-15H,10H2,1H3;2*1H3,(H,3,4)
InChI Key:
UCXMAGIBOKOOPA-UHFFFAOYSA-N
SMILES:
CC#CC#Cc1ccc(s1)C#CC(OC(=O)C)COC(=O)C
Properties
Complexity:
459
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
350.082g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
350.385g/mol
Monoisotopic Mass:
350.082g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
143A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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