| CAS Number | 1247418-40-1 |
| Catalog Number | AG00HHS2 |
| Chemical Name | 4-(Methylsulfonyl)tetrahydro-2H-pyran-4-carbonitrile |
| IUPAC Name | 4-methylsulfonyloxane-4-carbonitrile |
| InChI | InChI=1S/C7H11NO3S/c1-12(9,10)7(6-8)2-4-11-5-3-7/h2-5H2,1H3 |
| InChI Key | PTMPDDVLWUSFHV-UHFFFAOYSA-N |
| MDL Number | MFCD16766453 |
| Molecular Formula | C7H11NO3S |
| Molecular Weight | 189.2321 |
| SMILES | CS(C1(C#N)CCOCC1)(=O)=O |
| Synonyms | 1247418-40-1,
4-(METHYLSULFONYL)TETRAHYDRO-2H-PYRAN-4-CARBONITRILE,
4-methanesulfonyloxane-4-carbonitrile,
2H-Pyran-4-carbonitrile, tetrahydro-4-(methylsulfonyl)-,
4-(methylsulfonyl)-tetrahydro-2H-pyran-4-carbonitrile,
SCHEMBL14734092,
MFCD16766453,
ZINC52788867,
AKOS011762540,
AS-42303,
DA-13632,
FT-0715893,
Z2211231833,
|
| Complexity | 299 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 189.046g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 189.229g/mol |
| Monoisotopic Mass | 189.046g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 75.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | -0.4 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number