| CAS Number | 40015-10-9 |
| Catalog Number | AG00761H(AGN-PC-0NCAA9) |
| Chemical Name | 3-(Methylthio)-1H-indole |
| IUPAC Name | 3-methylsulfanyl-1H-indole |
| InChI | InChI=1S/C9H9NS/c1-11-9-6-10-8-5-3-2-4-7(8)9/h2-6,10H,1H3 |
| InChI Key | TVHHOXFINVVIIT-UHFFFAOYSA-N |
| MDL Number | MFCD00219094 |
| Molecular Formula | C9H9NS |
| Molecular Weight | 163.2395 |
| SMILES | CSC1=CNC2=CC=CC=C12 |
| Synonyms | 3-(methylthio)-1H-indole,
3-methylsulfanyl-1H-indole,
1H-Indole, 3-(methylthio)-,
40015-10-9,
3-methylthioindole,
SCHEMBL1920677,
CTK1D4850,
TVHHOXFINVVIIT-UHFFFAOYSA-,
DTXSID60447159,
TVHHOXFINVVIIT-UHFFFAOYSA-N,
ZINC91692821,
AKOS026716178,
F2147-3051,
InChI=1/C9H9NS/c1-11-9-6-10-8-5-3-2-4-7(8)9/h2-6,10H,1H3,
CID10888252,
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| Complexity | 138 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 163.046g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| Hydrogen Bond Acceptor Count | 1 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 163.238g/mol |
| Monoisotopic Mass | 163.046g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 41.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.2 |
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Certificate of Analysis
Lot Number