| CAS Number | 1881331-52-7 |
| Catalog Number | AG00I2NK(AGN-PC-0WR861) |
| Chemical Name | 1-chloro-4-[(cyclopentylsulfanyl)methyl]benzene |
| IUPAC Name | 1-chloro-4-(cyclopentylsulfanylmethyl)benzene |
| InChI | InChI=1S/C12H15ClS/c13-11-7-5-10(6-8-11)9-14-12-3-1-2-4-12/h5-8,12H,1-4,9H2 |
| InChI Key | SINHXMZHGHNMMO-UHFFFAOYSA-N |
| MDL Number | MFCD29044112 |
| Molecular Formula | C12H15ClS |
| Molecular Weight | 226.7655 |
| SMILES | Clc1ccc(cc1)CSC1CCCC1 |
| Synonyms | 1-CHLORO-4-[(CYCLOPENTYLSULFANYL)METHYL]BENZENE,
1881331-52-7,
ZINC261494232,
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| Complexity | 158 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 226.058g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Hydrogen Bond Acceptor Count | 1 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 226.762g/mol |
| Monoisotopic Mass | 226.058g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 25.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.3 |
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Certificate of Analysis
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