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Molecule
6,8-Bis[(Phenylmethyl)Thio]Octanoic Acid
CAS: 95809-78-2 · C22H28O2S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 95809-78-2
- Molecular Formula
- C22H28O2S2
- Molecular Mass
- 388.60 g/mol
Identifiers
CAS Registry Number
95809-78-2
SMILES
O=C(O)CCCCC(CCSCc1ccccc1)SCc1ccccc1
InChI Key
ZYRLHJIMTROTBO-UHFFFAOYSA-N
InChI
InChI=1S/C22H28O2S2/c23-22(24)14-8-7-13-21(26-18-20-11-5-2-6-12-20)15-16-25-17-19-9-3-1-4-10-19/h1-6,9-12,21H,7-8,13-18H2,(H,23,24)
Names and Synonyms
- 6,8-Bis[(Phenylmethyl)Thio]Octanoic Acid Systematic Name
- Octanoic acid, 6,8-bis[(phenylmethyl)thio]- Synonym
- Octanoic acid, 6,8-bis(benzylthio)- Synonym
- 6,8-Bis[(phenylmethyl)thio]octanoic acid Synonym
- CPI 613 Synonym
- Devimistat Synonym
- 6,8-Bis-benzylthio-octanoic acid Synonym
- SML 0404 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 388.60 g/mol | CAS Common Chemistry |
| 388.59800000000007 g/mol | RDKit | |
| 388.598 g/mol | RDKit | |
| 388.584 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)CCCCC(SCC=1C=CC=CC1)CCSCC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C22H28O2S2/c23-22(24)14-8-7-13-21(26-18-20-11-5-2-6-12-20)15-16-25-17-19-9-3-1-4-10-19/h1-6,9-12,21H,7-8,13-18H2,(H,23,24) | CAS Common Chemistry |
| InChI Key | InChIKey=ZYRLHJIMTROTBO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 50-57 °C | CAS Common Chemistry |
| Name | 6,8-Bis[(phenylmethyl)thio]octanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 13 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 6.256900000000007 | RDKit |
| 6.2569 | RDKit | |
| 6.51 | chempirical lib | |
| Molar Refractivity | 114.84980000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4091 | RDKit |
| 0.41 | chempirical lib | |
| Exact Mass | 388.153072136 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 388.60 g/mol. Edit any field — others recompute live.
