| CAS Number | 1962-66-9 |
| Catalog Number | AG019UM1(AGN-PC-014V91) |
| Chemical Name | 2-{[4-(Propan-2-yl)phenyl]sulfanyl}acetic acid |
| IUPAC Name | 2-(4-propan-2-ylphenyl)sulfanylacetic acid |
| InChI | InChI=1S/C11H14O2S/c1-8(2)9-3-5-10(6-4-9)14-7-11(12)13/h3-6,8H,7H2,1-2H3,(H,12,13) |
| InChI Key | ZNIRMVHGXAGJJF-UHFFFAOYSA-N |
| MDL Number | MFCD09710888 |
| Molecular Formula | C11H14O2S |
| Molecular Weight | 210.2927 |
| SMILES | CC(C1=CC=C(SCC(O)=O)C=C1)C |
| Synonyms | 2-{[4-(propan-2-yl)phenyl]sulfanyl}acetic acid,
CHEMBL396886,
1962-66-9,
2-(4-isopropylphenylthio)acetic acid,
AC1Q1OT9,
SCHEMBL4751529,
CTK6A5310,
BI-69A4,
(4-Isopropylphenylthio)acetic acid,
BDBM50228171,
ZINC11863968,
2-(4-isopropylphenylthio) acetic acid,
AKOS000149959,
MCULE-5029055380,
NE17957,
EN300-42097,
MLS-0146227.0001,
Z336000066,
938287-63-9,
|
| Complexity | 184 |
| 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 | 4 |
| Topological Polar Surface Area | 62.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number