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methyl 3-amino-3-[4-(methylsulfanyl)phenyl]propanoate hydrochloride

methyl 3-amino-3-[4-(methylsulfanyl)phenyl]propanoate hydrochloride

CAS: 1258649-52-3

Formula: C11H16ClNO2S

SMILES: Cl.COC(=O)CC(N)C1=CC=C(SC)C=C1

IUPAC: methyl 3-amino-3-[4-(methylsulfanyl)phenyl]propanoate hydrochloride

InChI: InChI=1/C11H15NO2S.ClH/c1-14-11(13)7-10(12)8-3-5-9(15-2)6-4-8;/h3-6,10H,7,12H2,1-2H3;1H

Composition: C (50.47%), H (6.16%), Cl (13.54%), N (5.35%), O (12.22%), S (12.25%)

Molar Mass: 261.76

Atom Count: 32

Heavy Atom Count: 16

Properties
Properties
Common Names N/A
Aromatic Ring Count 1
Asymmetric Atom Count 1
Exact Mass 261.0590276
Formal Charge 0
FSP3 0.36
Hetero Ring Count 0
Hydrogen Bond Acceptor Count 2
Hydrogen Bond Donor Count 1
InChIKey SEBDXZVXVJCLIU-UHFFFAOYNA-N
Lipinski's Rule of Five 1
Molar Refractivity 62.51
Topological Polar Surface Area 52.32
Polarizability 24.86
Ring Count 1
Rotatable Bond Count 5

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