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287737-72-8 | Benzeneacetic acid, α-hydroxy-, (αS)-, compd. with (αS)-α-[2-(dimethylamino)ethyl]-2-thiophenemethanol (1:1)
CAS No: 287737-72-8 Catalog No: AG002WEY MDL No:
Product Description
Catalog Number:
AG002WEY
Chemical Name:
Benzeneacetic acid, α-hydroxy-, (αS)-, compd. with (αS)-α-[2-(dimethylamino)ethyl]-2-thiophenemethanol (1:1)
CAS Number:
287737-72-8
Molecular Formula:
C17H23NO4S
Molecular Weight:
337.4338
IUPAC Name:
(1S)-3-(dimethylamino)-1-thiophen-2-ylpropan-1-ol;(2S)-2-hydroxy-2-phenylacetic acid
InChI:
InChI=1S/C9H15NOS.C8H8O3/c1-10(2)6-5-8(11)9-4-3-7-12-9;9-7(8(10)11)6-4-2-1-3-5-6/h3-4,7-8,11H,5-6H2,1-2H3;1-5,7,9H,(H,10,11)/t8-;7-/m00/s1
InChI Key:
LVELBSWYVMRVRO-GZTXQBDSSA-N
SMILES:
O[C@@H](c1ccccc1)C(=O)O.CN(CC[C@@H](c1cccs1)O)C
EC Number:
608-247-1
Properties
Complexity:
268
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
337.135g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
337.434g/mol
Monoisotopic Mass:
337.135g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
109A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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