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848849-87-6 | Tetradecanoic acid, 2-(2-benzothiazolylthio)-, ethyl ester
CAS No: 848849-87-6 Catalog No: AG004W9B MDL No:
Product Description
Catalog Number:
AG004W9B
Chemical Name:
Tetradecanoic acid, 2-(2-benzothiazolylthio)-, ethyl ester
CAS Number:
848849-87-6
Molecular Formula:
C23H35NO2S2
Molecular Weight:
421.6595
IUPAC Name:
ethyl 2-(1,3-benzothiazol-2-ylsulfanyl)tetradecanoate
InChI:
InChI=1S/C23H35NO2S2/c1-3-5-6-7-8-9-10-11-12-13-18-21(22(25)26-4-2)28-23-24-19-16-14-15-17-20(19)27-23/h14-17,21H,3-13,18H2,1-2H3
InChI Key:
IHGTYLZBQBYRTN-UHFFFAOYSA-N
SMILES:
CCCCCCCCCCCCC(C(=O)OCC)Sc1nc2c(s1)cccc2
Properties
Complexity:
421
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
421.211g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
421.658g/mol
Monoisotopic Mass:
421.211g/mol
Rotatable Bond Count:
16
Topological Polar Surface Area:
92.7A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
9.7
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