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6,8-Bis[(Phenylmethyl)Thio]Octanoic Acid
CAS: 95809-78-2 | C22H28O2S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
95809-78-2
Molecular Formula:
C22H28O2S2
Molecular Mass:
388.60 g/mol
Names and Synonyms:
6,8-Bis[(Phenylmethyl)Thio]Octanoic Acid
Octanoic acid, 6,8-bis[(phenylmethyl)thio]-
Octanoic acid, 6,8-bis(benzylthio)-
6,8-Bis[(phenylmethyl)thio]octanoic acid
CPI 613
Devimistat
6,8-Bis-benzylthio-octanoic acid
SML 0404
Identifiers:
SMILES:
O=C(O)CCCCC(CCSCc1ccccc1)SCc1ccccc1
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)
Key Properties
Melting Point
50-57 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 388.60 g/mol | CAS Common Chemistry |
| 388.59800000000007 g/mol | RDKit | |
| 388.153072136 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 114.84980000000004 | RDKit |
