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Home > Imidazoles > 89273-04-1
89273-04-1 | 1H-Imidazole-4-carbodithioic acid, 2-heptadecyl-, phenylmethyl ester
CAS No: 89273-04-1 Catalog No: AG00418M MDL No:
Product Description
Catalog Number:
AG00418M
Chemical Name:
1H-Imidazole-4-carbodithioic acid, 2-heptadecyl-, phenylmethyl ester
CAS Number:
89273-04-1
Molecular Formula:
C28H44N2S2
Molecular Weight:
472.7924
IUPAC Name:
benzyl 2-heptadecyl-1H-imidazole-5-carbodithioate
InChI:
InChI=1S/C28H44N2S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-27-29-23-26(30-27)28(31)32-24-25-20-17-16-18-21-25/h16-18,20-21,23H,2-15,19,22,24H2,1H3,(H,29,30)
InChI Key:
LHARXWASRAIFTC-UHFFFAOYSA-N
SMILES:
CCCCCCCCCCCCCCCCCc1[nH]cc(n1)C(=S)SCc1ccccc1
Properties
Complexity:
451
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
472.295g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
472.794g/mol
Monoisotopic Mass:
472.295g/mol
Rotatable Bond Count:
20
Topological Polar Surface Area:
86.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
11.7
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