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125173-94-6 | Hexanoic acid, 6-[(4-aminophenyl)thio]-, methyl ester
CAS No: 125173-94-6 Catalog No: AG000NAV MDL No:
Product Description
Catalog Number:
AG000NAV
Chemical Name:
Hexanoic acid, 6-[(4-aminophenyl)thio]-, methyl ester
CAS Number:
125173-94-6
Molecular Formula:
C13H19NO2S
Molecular Weight:
253.3605
IUPAC Name:
methyl 6-(4-aminophenyl)sulfanylhexanoate
InChI:
InChI=1S/C13H19NO2S/c1-16-13(15)5-3-2-4-10-17-12-8-6-11(14)7-9-12/h6-9H,2-5,10,14H2,1H3
InChI Key:
OTHDQEBEDGNRIF-UHFFFAOYSA-N
SMILES:
COC(=O)CCCCCSc1ccc(cc1)N
Properties
Complexity:
216
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
253.114g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
253.36g/mol
Monoisotopic Mass:
253.114g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
77.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
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