| CAS Number | 77151-59-8 |
| Catalog Number | AG019UHU(AGN-PC-0WO6J6) |
| Chemical Name | 2-[(2-Nitrothiophen-3-yl)sulfanyl]acetic acid |
| IUPAC Name | 2-(2-nitrothiophen-3-yl)sulfanylacetic acid |
| InChI | InChI=1S/C6H5NO4S2/c8-5(9)3-13-4-1-2-12-6(4)7(10)11/h1-2H,3H2,(H,8,9) |
| InChI Key | MEEZSVKAWULOFH-UHFFFAOYSA-N |
| MDL Number | MFCD05262620 |
| Molecular Formula | C6H5NO4S2 |
| Molecular Weight | 219.2382 |
| SMILES | OC(CSC1=C([N+]([O-])=O)SC=C1)=O |
| Synonyms | 2-[(2-nitrothiophen-3-yl)sulfanyl]acetic acid,
77151-59-8,
2-(2-nitrothiophen-3-yl)sulfanylacetic Acid,
AC1N64ZA,
AC1Q76A2,
CTK7J5671,
ZINC3030332,
AKOS002124542,
MCULE-9625691201,
NE58790,
EN300-41723,
Z276457378,
InChI=1/C6H5NO4S2/c8-5(9)3-13-4-1-2-12-6(4)7(10)11/h1-2H,3H2,(H,8,9,
CID4229372,
|
| Complexity | 217 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 218.966g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 219.229g/mol |
| Monoisotopic Mass | 218.966g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 137A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.9 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number