| CAS Number | 926195-71-3 |
| Catalog Number | AG01AKIC |
| Chemical Name | 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanoic acid |
| IUPAC Name | 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanoic acid |
| InChI | InChI=1S/C12H14O4S/c13-12(14)4-7-17-9-2-3-10-11(8-9)16-6-1-5-15-10/h2-3,8H,1,4-7H2,(H,13,14) |
| InChI Key | NCPVLLXQDURDTK-UHFFFAOYSA-N |
| MDL Number | MFCD09048151 |
| Molecular Formula | C12H14O4S |
| Molecular Weight | 254.3022 |
| SMILES | OC(CCSC1=CC2=C(OCCCO2)C=C1)=O |
| Synonyms | 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanoic acid,
926195-71-3,
CTK7J4613,
ZINC22142946,
AKOS000131812,
MCULE-1447488343,
NE41104,
EN300-84200,
Z103219096,
3-(3,4-DIHYDRO-2H-1,5-BENZODIOXEPIN-7-YLTHIO)PROPANOIC ACID,
|
| Complexity | 259 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 254.061g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 254.3g/mol |
| Monoisotopic Mass | 254.061g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 81.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number