| CAS Number | 1489830-03-6 |
| Catalog Number | AG01ACSH(AGN-PC-0WO113) |
| Chemical Name | 2-(1-[(Phenylsulfanyl)methyl]cyclopropyl)acetic acid |
| IUPAC Name | 2-[1-(phenylsulfanylmethyl)cyclopropyl]acetic acid |
| InChI | InChI=1S/C12H14O2S/c13-11(14)8-12(6-7-12)9-15-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,13,14) |
| InChI Key | ARWYBYUTAZKMTL-UHFFFAOYSA-N |
| MDL Number | MFCD21246099 |
| Molecular Formula | C12H14O2S |
| Molecular Weight | 222.3034 |
| SMILES | OC(CC1(CC1)CSC1=CC=CC=C1)=O |
| Synonyms | 2-{1-[(phenylsulfanyl)methyl]cyclopropyl}acetic acid,
1489830-03-6,
ZINC83855057,
AKOS014833858,
MCULE-7512858265,
NE26420,
Z1718361870,
|
| Complexity | 230 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 222.071g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 222.302g/mol |
| Monoisotopic Mass | 222.071g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 62.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.5 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number