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139009-44-2 | Benzoic acid, 3-[[2-[(dimethylamino)methyl]phenyl]thio]-, hydrochloride (1:1)
CAS No: 139009-44-2 Catalog No: AG001A0S MDL No:
Product Description
Catalog Number:
AG001A0S
Chemical Name:
Benzoic acid, 3-[[2-[(dimethylamino)methyl]phenyl]thio]-, hydrochloride (1:1)
CAS Number:
139009-44-2
Molecular Formula:
C16H18ClNO2S
Molecular Weight:
323.8376
IUPAC Name:
3-[2-[(dimethylamino)methyl]phenyl]sulfanylbenzoic acid;hydrochloride
InChI:
InChI=1S/C16H17NO2S.ClH/c1-17(2)11-13-6-3-4-9-15(13)20-14-8-5-7-12(10-14)16(18)19;/h3-10H,11H2,1-2H3,(H,18,19);1H
InChI Key:
PDLYAVPTTRMXMR-UHFFFAOYSA-N
SMILES:
CN(Cc1ccccc1Sc1cccc(c1)C(=O)O)C.Cl
Properties
Complexity:
322
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
323.075g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
323.835g/mol
Monoisotopic Mass:
323.075g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
65.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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