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113410-49-4 | 2-Pentenoic acid, 5-[2-(4-penten-1-yl)-1,3-dithian-2-yl]-, methyl ester
CAS No: 113410-49-4 Catalog No: AG0008H3 MDL No:
Product Description
Catalog Number:
AG0008H3
Chemical Name:
2-Pentenoic acid, 5-[2-(4-penten-1-yl)-1,3-dithian-2-yl]-, methyl ester
CAS Number:
113410-49-4
Molecular Formula:
C15H24O2S2
Molecular Weight:
300.4799
IUPAC Name:
methyl 5-(2-pent-4-enyl-1,3-dithian-2-yl)pent-2-enoate
InChI:
InChI=1S/C15H24O2S2/c1-3-4-6-10-15(18-12-8-13-19-15)11-7-5-9-14(16)17-2/h3,5,9H,1,4,6-8,10-13H2,2H3
InChI Key:
OOPQIQMEKQOWSW-UHFFFAOYSA-N
SMILES:
COC(=O)C=CCCC1(CCCC=C)SCCCS1
Properties
Complexity:
307
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
300.122g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
300.475g/mol
Monoisotopic Mass:
300.122g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
76.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
4.4
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