| CAS Number | 912578-71-3 |
| Catalog Number | AG00GVVH(AGN-PC-0WB5WM) |
| Chemical Name | Tetrahydro-2H-thiopyran-4-carbonitrile 1,1-dioxide |
| IUPAC Name | 1,1-dioxothiane-4-carbonitrile |
| InChI | InChI=1S/C6H9NO2S/c7-5-6-1-3-10(8,9)4-2-6/h6H,1-4H2 |
| InChI Key | ANLYUZZMZKUSMH-UHFFFAOYSA-N |
| MDL Number | MFCD13187856 |
| Molecular Formula | C6H9NO2S |
| Molecular Weight | 159.2062 |
| SMILES | S1(CCC(CC1)C#N)(=O)=O |
| Synonyms | Tetrahydro-2H-thiopyran-4-carbonitrile 1,1-dioxide,
912578-71-3,
SCHEMBL2005873,
ANLYUZZMZKUSMH-UHFFFAOYSA-N,
MFCD13187856,
ZINC40542589,
AKOS010825753,
1,1-dioxo-1lambda-thiane-4-carbonitrile,
4-cyanotetrahydro-2h-thiopyran-1,1-dioxide,
AJ-103405,
CS-0045670,
Y-7339,
tetrahydro-2H-thiopyran-4-carbonitrile 1,1-dioxide(SALTDATA,
tetrahydro-2H-thiopyran-4-carbonitrile 1,1-dioxide(SALTDATA: FREE),
|
| Complexity | 239 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 159.035g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 159.203g/mol |
| Monoisotopic Mass | 159.035g/mol |
| Rotatable Bond Count | 0 |
| Topological Polar Surface Area | 66.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | -0.2 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number