| CAS Number | 70759-78-3 |
| Catalog Number | AG01A5R0(AGN-PC-0BOK8O) |
| Chemical Name | methyl thiane-2-carboxylate |
| IUPAC Name | methyl thiane-2-carboxylate |
| InChI | InChI=1S/C7H12O2S/c1-9-7(8)6-4-2-3-5-10-6/h6H,2-5H2,1H3 |
| InChI Key | GCUGAIGMXRQPQP-UHFFFAOYSA-N |
| MDL Number | MFCD20535181 |
| Molecular Formula | C7H12O2S |
| Molecular Weight | 160.2340 |
| SMILES | COC(C1SCCCC1)=O |
| Synonyms | methyl tetrahydro-2H-thiopyran-2-carboxylate,
70759-78-3,
methyl thiane-2-carboxylate,
2H-Thiopyran-2-carboxylic acid, tetrahydro-, methyl ester,
SCHEMBL15106194,
GCUGAIGMXRQPQP-UHFFFAOYSA-N,
AKOS019025649,
NE55480,
DA-41629,
FT-0762127,
|
| Complexity | 125 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 160.056g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 160.231g/mol |
| Monoisotopic Mass | 160.056g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 51.6A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.7 |
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Certificate of Analysis
Lot Number