| CAS Number | 30512-63-1 |
| Catalog Number | AG019ZIP(AGN-PC-02C15V) |
| Chemical Name | methyl 2-[(4-hydroxyphenyl)sulfanyl]acetate |
| IUPAC Name | methyl 2-(4-hydroxyphenyl)sulfanylacetate |
| InChI | InChI=1S/C9H10O3S/c1-12-9(11)6-13-8-4-2-7(10)3-5-8/h2-5,10H,6H2,1H3 |
| InChI Key | DCSBCLDLEBBYAH-UHFFFAOYSA-N |
| MDL Number | MFCD12776711 |
| Molecular Formula | C9H10O3S |
| Molecular Weight | 198.2389 |
| SMILES | COC(CSC1=CC=C(O)C=C1)=O |
| Synonyms | methyl 2-[(4-hydroxyphenyl)sulfanyl]acetate,
30512-63-1,
Methyl [(4-Hydroxyphenyl)sulfanyl]acetate,
CHEMBL540938,
SCHEMBL6239095,
ZINC37995581,
AKOS010085079,
MCULE-1215642980,
NE22647,
Z599627746,
|
| Complexity | 164 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 198.035g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 198.236g/mol |
| Monoisotopic Mass | 198.035g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 71.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number