| CAS Number | 30134-08-8 |
| Catalog Number | AG019NAU(AGN-PC-0JOLPK) |
| Chemical Name | 2-[(3-phenylpropyl)sulfanyl]acetic acid |
| IUPAC Name | 2-(3-phenylpropylsulfanyl)acetic acid |
| InChI | InChI=1S/C11H14O2S/c12-11(13)9-14-8-4-7-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,12,13) |
| InChI Key | BGBJUCFBIKHHMZ-UHFFFAOYSA-N |
| MDL Number | MFCD08442789 |
| Molecular Formula | C11H14O2S |
| Molecular Weight | 210.2927 |
| NSC Number | 174583 |
| SMILES | OC(CSCCCC1=CC=CC=C1)=O |
| Synonyms | [(3-phenylpropyl)thio]acetic acid,
2-[(3-phenylpropyl)sulfanyl]acetic acid,
30134-08-8,
NSC174583,
2-(3-phenylpropylsulfanyl)acetic acid,
AC1L6VWF,
AC1Q76GT,
SCHEMBL5025501,
CTK8F2247,
DTXSID40306194,
2-(3-phenylpropylthio)acetic acid,
ZINC1711465,
AKOS000125588,
MCULE-5979551301,
NE58076,
NSC-174583,
Acetic acid, 2-[(3-phenylpropyl)thio]-,
EN300-39849,
Z65517782,
CID300248,
|
| Complexity | 165 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 210.071g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 210.291g/mol |
| Monoisotopic Mass | 210.071g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 62.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.8 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number