| CAS Number | 210905-75-2 |
| Catalog Number | AG002L1Y(AGN-PC-0WG4D8) |
| Chemical Name | BENZENE, 1-ETHYNYL-3-(METHYLTHIO)- |
| IUPAC Name | 1-ethynyl-3-methylsulfanylbenzene |
| InChI | InChI=1S/C9H8S/c1-3-8-5-4-6-9(7-8)10-2/h1,4-7H,2H3 |
| InChI Key | GIRFUCHVWOPTDM-UHFFFAOYSA-N |
| MDL Number | MFCD17281925 |
| Molecular Formula | C9H8S |
| Molecular Weight | 148.2248 |
| SMILES | C(#C)c1cc(SC)ccc1 |
| Synonyms | 1-ethynyl-3-(methylsulfanyl)benzene,
210905-75-2,
(3-ethynylphenyl)(methyl)sulfane,
BENZENE, 1-ETHYNYL-3-(METHYLTHIO)-,
AGN-PC-0N6KBO,
SCHEMBL2768785,
CTK4E5853,
DTXSID70441648,
MFCD17281925,
ZINC39017233,
AKOS012332930,
CS-0038712,
F8883-2546,
1-ethynyl-3-methylsulfanyl-benzene,
CID10558777,
Benzene, 1-ethynyl-3-(methylthio)- (9CI),
N/A,
|
| Complexity | 142 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 148.035g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| Hydrogen Bond Acceptor Count | 1 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 148.223g/mol |
| Monoisotopic Mass | 148.035g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 25.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.7 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number