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88313-85-3 | Hexanethioic acid, 6-amino-, S-phenyl ester, hydrochloride
CAS No: 88313-85-3 Catalog No: AG0048HD MDL No:
Product Description
Catalog Number:
AG0048HD
Chemical Name:
Hexanethioic acid, 6-amino-, S-phenyl ester, hydrochloride
CAS Number:
88313-85-3
Molecular Formula:
C12H18ClNOS
Molecular Weight:
259.7954
IUPAC Name:
S-phenyl 6-aminohexanethioate;hydrochloride
InChI:
InChI=1S/C12H17NOS.ClH/c13-10-6-2-5-9-12(14)15-11-7-3-1-4-8-11;/h1,3-4,7-8H,2,5-6,9-10,13H2;1H
InChI Key:
AGFIDWLECLJPOG-UHFFFAOYSA-N
SMILES:
NCCCCCC(=O)Sc1ccccc1.Cl
Properties
Complexity:
179
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
259.08g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
259.792g/mol
Monoisotopic Mass:
259.08g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
68.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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