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893729-47-0 | N-(1,1-DIOXIDOTETRAHYDRO-3-THIENYL)-N-METHYL-BETA-ALANINE
CAS No: 893729-47-0 Catalog No: AG003XBF MDL No:MFCD07440318
Product Description
Catalog Number:
AG003XBF
Chemical Name:
N-(1,1-DIOXIDOTETRAHYDRO-3-THIENYL)-N-METHYL-BETA-ALANINE
CAS Number:
893729-47-0
Molecular Formula:
C8H15NO4S
Molecular Weight:
221.2740
MDL Number:
MFCD07440318
IUPAC Name:
3-[(1,1-dioxothiolan-3-yl)-methylamino]propanoic acid
InChI:
InChI=1S/C8H15NO4S/c1-9(4-2-8(10)11)7-3-5-14(12,13)6-7/h7H,2-6H2,1H3,(H,10,11)
InChI Key:
BCZCMHSRGXIZGY-UHFFFAOYSA-N
SMILES:
OC(=O)CCN(C1CCS(=O)(=O)C1)C
Properties
Complexity:
306
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
221.072g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
221.271g/mol
Monoisotopic Mass:
221.072g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
83.1A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
-2.9
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