| CAS Number | 1340400-77-2 |
| Catalog Number | AG01ALHF |
| Chemical Name | 2-(1,1-dioxo-1lambda6-thian-3-yl)acetic acid |
| IUPAC Name | 2-(1,1-dioxothian-3-yl)acetic acid |
| InChI | InChI=1S/C7H12O4S/c8-7(9)4-6-2-1-3-12(10,11)5-6/h6H,1-5H2,(H,8,9) |
| InChI Key | ZBQZHPMNUYMXKR-UHFFFAOYSA-N |
| MDL Number | MFCD19607391 |
| Molecular Formula | C7H12O4S |
| Molecular Weight | 192.2328 |
| SMILES | OC(CC1CS(=O)(=O)CCC1)=O |
| Synonyms | 1340400-77-2,
2-(1,1-dioxo-1lambda6-thian-3-yl)acetic acid,
2-(1,1-dioxidotetrahydro-2H-thiopyran-3-yl)acetic acid,
AKOS013223691,
CS-W023144,
SC-91108,
2-(1,1-dioxo-1lambda-thian-3-yl)acetic acid,
2-(1,1-dioxidotetrahydro-2H-thiopyran-3-yl)acetic,
Z2211231747,
|
| Complexity | 262 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 192.046g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 192.229g/mol |
| Monoisotopic Mass | 192.046g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 79.8A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | -0.2 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number