| CAS Number | 5834-15-1 |
| Catalog Number | AG00IADJ(AGN-PC-0WQVLW) |
| Chemical Name | 3-(4-Methylthiophen-2-yl)propanoic acid |
| IUPAC Name | 3-(4-methylthiophen-2-yl)propanoic acid |
| InChI | InChI=1S/C8H10O2S/c1-6-4-7(11-5-6)2-3-8(9)10/h4-5H,2-3H2,1H3,(H,9,10) |
| InChI Key | CEECDTJIITUVQF-UHFFFAOYSA-N |
| MDL Number | MFCD20642686 |
| Molecular Formula | C8H10O2S |
| Molecular Weight | 170.2288 |
| SMILES | CC1C=C(CCC(O)=O)SC=1 |
| Synonyms | 3-(4-methylthiophen-2-yl)propanoic acid,
5834-15-1,
SCHEMBL2399697,
CTK8E4201,
MFCD20642686,
ZINC82855077,
2-Thiophenepropanoic acid, 4-methyl-,
AKOS022908536,
RTR-005088,
CS-0038734,
3-(4-Methylthiophenyl)propionic acid,
138485-81-1,
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| Complexity | 147 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 170.04g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 170.226g/mol |
| Monoisotopic Mass | 170.04g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 65.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.8 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number