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88313-88-6 | Benzenecarbothioic acid, S-(5-aminopentyl) ester
CAS No: 88313-88-6 Catalog No: AG0048HC MDL No:
Product Description
Catalog Number:
AG0048HC
Chemical Name:
Benzenecarbothioic acid, S-(5-aminopentyl) ester
CAS Number:
88313-88-6
Molecular Formula:
C12H17NOS
Molecular Weight:
223.3345
IUPAC Name:
S-(5-aminopentyl) benzenecarbothioate
InChI:
InChI=1S/C12H17NOS/c13-9-5-2-6-10-15-12(14)11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10,13H2
InChI Key:
OZXLXTXRQHUVBQ-UHFFFAOYSA-N
SMILES:
NCCCCCSC(=O)c1ccccc1
Properties
Complexity:
179
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
223.103g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
223.334g/mol
Monoisotopic Mass:
223.103g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
68.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
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