| CAS Number | 894790-18-2 |
| Catalog Number | AG003RL2(AGN-PC-0CIUL8) |
| Chemical Name | Methyl 2-(cbz-amino)-2-(tetrahydrothiopyran-4-ylidenE)acetate |
| 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 |
| MDL Number | MFCD22574985 |
| Molecular Formula | C16H19NO4S |
| Molecular Weight | 321.3914 |
| SMILES | COC(=O)C(NC(=O)OCC1=CC=CC=C1)=C1CCSCC1 |
| Synonyms | Methyl 2-(Cbz-amino)-2-(tetrahydrothiopyran-4-ylidene)acetate,
894790-18-2,
SCHEMBL7250751,
KS-00000AKZ,
6919AJ,
MFCD22574985,
ZINC90512829,
AKOS024256545,
TRA0078494,
AS-32241,
CJ-22584,
SY021519,
TC-308413,
Z-4620,
MFCD22574985 (95+%),
Methyl2-(Cbz-amino)-2-(tetrahydrothiopyran-4-ylidene)acetate,
methyl 2-(phenylmethoxycarbonylamino)-2-(thian-4-ylidene)acetate,
C16H19NO4S,
141-30-0,
|
| 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 |
GHS Hazard and Precautionary Statements
| Symbol: | |
|
Hazard statements
|
|
|
Precautionary statements
|
|
Certificate of Analysis
Lot Number