| CAS Number | 22683-48-3 |
| Catalog Number | AG01AKVL |
| Chemical Name | 4-(propylsulfanyl)benzoic acid |
| IUPAC Name | 4-propylsulfanylbenzoic acid |
| InChI | InChI=1S/C10H12O2S/c1-2-7-13-9-5-3-8(4-6-9)10(11)12/h3-6H,2,7H2,1H3,(H,11,12) |
| InChI Key | BKWLRLMBMBHNJG-UHFFFAOYSA-N |
| MDL Number | MFCD09737860 |
| Molecular Formula | C10H12O2S |
| Molecular Weight | 196.2661 |
| SMILES | CCCSC1=CC=C(C(O)=O)C=C1 |
| Synonyms | 4-(propylsulfanyl)benzoic acid,
22683-48-3,
4-(PROPYLTHIO)BENZOIC ACID,
4-(n-Propylthio)benzoic acid,
4-propylsulfanyl-benzoic acid,
SCHEMBL1017821,
CTK6E6559,
ZINC22219311,
AKOS000145574,
MCULE-1284937671,
NE52898,
EN300-85422,
Z1262237301,
|
| Complexity | 162 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 196.056g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 196.264g/mol |
| Monoisotopic Mass | 196.056g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 62.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.6 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number