| CAS Number | 13702-08-4 |
| Catalog Number | AG019Q1Q(AGN-PC-004C53) |
| Chemical Name | 2-(prop-2-yn-1-ylsulfanyl)acetic acid |
| IUPAC Name | 2-prop-2-ynylsulfanylacetic acid |
| InChI | InChI=1S/C5H6O2S/c1-2-3-8-4-5(6)7/h1H,3-4H2,(H,6,7) |
| InChI Key | WXNYAIXZMBIHNB-UHFFFAOYSA-N |
| MDL Number | MFCD08445003 |
| Molecular Formula | C5H6O2S |
| Molecular Weight | 130.1649 |
| SMILES | OC(CSCC#C)=O |
| Synonyms | (prop-2-ynylthio)acetic acid,
2-(prop-2-yn-1-ylsulfanyl)acetic acid,
13702-08-4,
prop-2-ynylsulfanyl-acetic acid,
AC1Q76DV,
[(2-Propynyl)thio]acetic acid,
SCHEMBL11691047,
2-(prop-2-ynylthio)acetic acid,
CTK5J0949,
ZINC19474877,
AKOS000181648,
TX-015665,
EN300-86878,
F2147-0623,
Z149151642,
2-prop-2-ynylsulfanylacetic Acid,
CID11205763,
|
| Complexity | 122 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 130.009g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 8 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 130.161g/mol |
| Monoisotopic Mass | 130.009g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 62.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.6 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number