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894790-18-2 | METHYL 2-(CBZ-AMINO)-2-(TETRAHYDROTHIOPYRAN-4-YLIDENE)ACETATE
CAS No: 894790-18-2 Catalog No: AG003RL2 MDL No:MFCD22574985
Product Description
Catalog Number:
AG003RL2
Chemical Name:
METHYL 2-(CBZ-AMINO)-2-(TETRAHYDROTHIOPYRAN-4-YLIDENE)ACETATE
CAS Number:
894790-18-2
Molecular Formula:
C16H19NO4S
Molecular Weight:
321.3914
MDL Number:
MFCD22574985
IUPAC Name:
methyl 2-(phenylmethoxycarbonylamino)-2-(thian-4-ylidene)acetate
InChI:
InChI=1S/C16H19NO4S/c1-20-15(18)14(13-7-9-22-10-8-13)17-16(19)21-11-12-5-3-2-4-6-12/h2-6H,7-11H2,1H3,(H,17,19)
InChI Key:
YTJNMAGKBOYCKT-UHFFFAOYSA-N
SMILES:
COC(=O)C(=C1CCSCC1)NC(=O)OCc1ccccc1
Properties
Complexity:
422
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
321.103g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
321.391g/mol
Monoisotopic Mass:
321.103g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
89.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
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