| CAS Number | 5023-61-0 |
| Catalog Number | AG01EW7K(AGN-PC-0ND240) |
| Chemical Name | Benzyl(m-tolyl)sulfane |
| IUPAC Name | 1-benzylsulfanyl-3-methylbenzene |
| InChI | InChI=1S/C14H14S/c1-12-6-5-9-14(10-12)15-11-13-7-3-2-4-8-13/h2-10H,11H2,1H3 |
| InChI Key | NCFBFSBVVDRQBK-UHFFFAOYSA-N |
| MDL Number | MFCD26792634 |
| Molecular Formula | C14H14S |
| Molecular Weight | 214.326 |
| SMILES | S(CC1C=CC=CC=1)C1C=CC=C(C)C=1 |
| Synonyms | Benzyl(m-tolyl)sulfane,
5023-61-0,
Benzyl m-tolyl sulfide,
3-Methylphenylbenzyl sulfide,
Benzyl 3-methylphenyl sulfide,
SCHEMBL14176615,
ZINC34569297,
1-Methyl-3-[(phenylmethyl)thio]benzene,
1-(BENZYLSULFANYL)-3-METHYLBENZENE,
1-benzylsulfanyl-3-methyl-benzene,
CID10932821,
|
| Complexity | 172 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 214.081622g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 1 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 214.33g/mol |
| Monoisotopic Mass | 214.081622g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 25.3Ų |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.3 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number