| CAS Number | 1820718-23-7 |
| Catalog Number | AG01ANB2 |
| Chemical Name | 4-[(methylsulfanyl)methyl]cyclohexan-1-one |
| IUPAC Name | 4-(methylsulfanylmethyl)cyclohexan-1-one |
| InChI | InChI=1S/C8H14OS/c1-10-6-7-2-4-8(9)5-3-7/h7H,2-6H2,1H3 |
| InChI Key | QRSPXNQRKMRRHT-UHFFFAOYSA-N |
| MDL Number | MFCD29034207 |
| Molecular Formula | C8H14OS |
| Molecular Weight | 158.2612 |
| SMILES | CSCC1CCC(=O)CC1 |
| Synonyms | 4-[(methylsulfanyl)methyl]cyclohexan-1-one,
1820718-23-7,
ZINC238855176,
|
| Complexity | 112 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 158.077g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 158.259g/mol |
| Monoisotopic Mass | 158.077g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 42.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.3 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number