| CAS Number | 218624-29-4 |
| Catalog Number | AG01A50K(AGN-PC-0NGOAK) |
| Chemical Name | ethyl 2-(thian-4-yl)acetate |
| IUPAC Name | ethyl 2-(thian-4-yl)acetate |
| InChI | InChI=1S/C9H16O2S/c1-2-11-9(10)7-8-3-5-12-6-4-8/h8H,2-7H2,1H3 |
| InChI Key | WGKQUBVOAJZQCS-UHFFFAOYSA-N |
| MDL Number | MFCD19688077 |
| Molecular Formula | C9H16O2S |
| Molecular Weight | 188.2871 |
| SMILES | O=C(OCC)CC1CCSCC1 |
| Synonyms | Ethyl 2-(thian-4-yl)acetate,
218624-29-4,
ethyl tetrahydro-4H-thiopyran-4-ylacetate,
SCHEMBL6615786,
CTK0J7076,
DTXSID60456887,
WGKQUBVOAJZQCS-UHFFFAOYSA-N,
ZINC38301782,
AKOS017523597,
NE59370,
ethyl 2-(tetrahydro-2H-thiopyran-4-yl)acetate,
2H-Thiopyran-4-acetic acid, tetrahydro-, ethyl ester,
CID11148165,
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| Complexity | 142 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 188.087g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 188.285g/mol |
| Monoisotopic Mass | 188.087g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 51.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.8 |
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Certificate of Analysis
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