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89594-32-1 | Acetic acid, cyano(4,5-dihydroxy-1,3-dithiolan-2-ylidene)-, hexyl ester
CAS No: 89594-32-1 Catalog No: AG003XDR MDL No:
Product Description
Catalog Number:
AG003XDR
Chemical Name:
Acetic acid, cyano(4,5-dihydroxy-1,3-dithiolan-2-ylidene)-, hexyl ester
CAS Number:
89594-32-1
Molecular Formula:
C12H17NO4S2
Molecular Weight:
303.3977
IUPAC Name:
hexyl 2-cyano-2-(4,5-dihydroxy-1,3-dithiolan-2-ylidene)acetate
InChI:
InChI=1S/C12H17NO4S2/c1-2-3-4-5-6-17-9(14)8(7-13)12-18-10(15)11(16)19-12/h10-11,15-16H,2-6H2,1H3
InChI Key:
NDEJHEFRVLJFPK-UHFFFAOYSA-N
SMILES:
CCCCCCOC(=O)C(=C1SC(C(S1)O)O)C#N
Properties
Complexity:
390
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
303.06g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
303.391g/mol
Monoisotopic Mass:
303.06g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
141A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
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