| SpectraBase Compound ID | 1Ylk3jq9596 |
|---|---|
| InChI | InChI=1S/C16H22O4S/c1-3-4-7-12-19-15(17)10-11-16(18)20-13-8-5-6-9-14(13)21-2/h5-6,8-9H,3-4,7,10-12H2,1-2H3 |
| InChIKey | HKDSXHSRWSFCOY-UHFFFAOYSA-N |
| Mol Weight | 310.41 g/mol |
| Molecular Formula | C16H22O4S |
| Exact Mass | 310.12388 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | KxhsnOPCclo |
|---|---|
| Name | Succinic acid, 2-methylthiophenyl pentyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 310.123880358 u |
| Formula | C16H22O4S |
| InChI | InChI=1S/C16H22O4S/c1-3-4-7-12-19-15(17)10-11-16(18)20-13-8-5-6-9-14(13)21-2/h5-6,8-9H,3-4,7,10-12H2,1-2H3 |
| InChIKey | HKDSXHSRWSFCOY-UHFFFAOYSA-N |
| Molecular Weight | 310.408 g/mol |
| SMILES | C(OC1=CC=CC=C1SC)(=O)CCC(OCCCCC)=O |