| CAS Number | 1221725-60-5 |
| Catalog Number | AG01A7NP(AGN-PC-0WOB1V) |
| Chemical Name | 2-[(4-FORMYL-1,3-DIMETHYL-1H-PYRAZOL-5-YL)SULFANYL]ACETIC ACID |
| IUPAC Name | 2-(4-formyl-2,5-dimethylpyrazol-3-yl)sulfanylacetic acid |
| InChI | InChI=1S/C8H10N2O3S/c1-5-6(3-11)8(10(2)9-5)14-4-7(12)13/h3H,4H2,1-2H3,(H,12,13) |
| InChI Key | FVQKIBXHZIAYEQ-UHFFFAOYSA-N |
| MDL Number | MFCD15209545 |
| Molecular Formula | C8H10N2O3S |
| Molecular Weight | 214.2416 |
| SMILES | CC1C(C=O)=C(SCC(O)=O)N(C)N=1 |
| Synonyms | 2-[(4-formyl-1,3-dimethyl-1H-pyrazol-5-yl)sulfanyl]acetic acid,
1221725-60-5,
SCHEMBL766209,
AC1Q407Q,
CTK7H8058,
FVQKIBXHZIAYEQ-UHFFFAOYSA-N,
ZINC47843707,
AKOS026729626,
MCULE-8888981523,
NE15878,
CS-0058350,
EN300-59265,
[(4-Formyl-1,3-dimethyl-1H-pyrazol-5-yl)sulfanyl]acetic acid,
2-[(4-Formyl-1,3-dimethyl-1H-pyrazol-5-yl)sulfanyl]acetic acid, AldrichCPR,
|
| Complexity | 237 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 214.041g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 214.239g/mol |
| Monoisotopic Mass | 214.041g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 97.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.5 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number