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116287-42-4 | 2-Pyrrolidinecarbothioic acid, 5-oxo-, O-(1,1-dimethylethyl) ester, (S)- (9CI)
CAS No: 116287-42-4 Catalog No: AG000C3T MDL No:
Product Description
Catalog Number:
AG000C3T
Chemical Name:
2-Pyrrolidinecarbothioic acid, 5-oxo-, O-(1,1-dimethylethyl) ester, (S)- (9CI)
CAS Number:
116287-42-4
Molecular Formula:
C9H15NO2S
Molecular Weight:
201.2859
IUPAC Name:
O-tert-butyl 5-oxopyrrolidine-2-carbothioate
InChI:
InChI=1S/C9H15NO2S/c1-9(2,3)12-8(13)6-4-5-7(11)10-6/h6H,4-5H2,1-3H3,(H,10,11)
InChI Key:
MFNKWAUMYVTWMJ-UHFFFAOYSA-N
SMILES:
S=C([C@@H]1CCC(=O)N1)OC(C)(C)C
Properties
Complexity:
232
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
201.082g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
201.284g/mol
Monoisotopic Mass:
201.082g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
70.4A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.1
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