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104324-18-7 | 2-Oxazolidinone,3-(2-isothiocyanatoacetyl)-4-(phenylmethyl)-, (4S)-
CAS No: 104324-18-7 Catalog No: AG007HZ7 MDL No:
Product Description
Catalog Number:
AG007HZ7
Chemical Name:
2-Oxazolidinone,3-(2-isothiocyanatoacetyl)-4-(phenylmethyl)-, (4S)-
CAS Number:
104324-18-7
Molecular Formula:
C13H12N2O3S
Molecular Weight:
276.3110
IUPAC Name:
(4S)-4-benzyl-3-(2-isothiocyanatoacetyl)-1,3-oxazolidin-2-one
InChI:
InChI=1S/C13H12N2O3S/c16-12(7-14-9-19)15-11(8-18-13(15)17)6-10-4-2-1-3-5-10/h1-5,11H,6-8H2/t11-/m0/s1
InChI Key:
JENOFWKBZOOZAT-NSHDSACASA-N
SMILES:
S=C=NCC(=O)N1C(=O)OC[C@H]1Cc1ccccc1
Properties
Complexity:
401
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
276.057g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
276.31g/mol
Monoisotopic Mass:
276.057g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
91.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3
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