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| CAS No.: | 19143-00-1 |
|---|---|
| Name: | Ethanethiol, 2-(4-(cyclohexen-3-ylbutyl)amino)-, hydrogen sulfate (est er) |
| Molecular Structure: | |
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|
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| Formula: | C12H23 N O3 S2 |
| Molecular Weight: | 293.452 |
| Synonyms: | Thiosulfuricacid (H2S2O3), S-[2-[[4-(3-cyclohexen-1-yl)butyl]amino]ethyl] ester (9CI);Thiosulfuric acid, S-[2-[[4-(3-cyclohexen-1-yl)butyl]amino]ethyl] ester (8CI);Ethanethiol, 2-[[4-(3-cyclohexen-1-yl)butyl]amino]-, hydrogen sulfate (ester) |
| Density: | 1.199g/cm3 |
| Boiling Point: | °Cat760mmHg |
| Flash Point: | °C |
| Safety: | Poison by intraperitoneal route. Moderately toxic by ingestion. See also THIOSULFATES. When heated to decomposition it emits very toxic fumes of NOx and SOx. |
| PSA: | 100.08000 |
| LogP: | 4.11030 |
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Chemistry
Molecule structure of S-2-((4-Cyclohexen-3-ylbutyl)amino)ethyl thiosulfate (CAS NO.19143-00-1) :
IUPAC Name: 4-[4-(2-sulfosulfanylethylamino)butyl]cyclohexene
Molecular Weight: 293.44592 g/mol
Molecular Formula: C12H23NO3S2
Density: 1.199 g/cm3
Index of Refraction: 1.546
Molar Refractivity: 77.47 cm3
Molar Volume: 244.6 cm3
Polarizability: 30.71×10-24 cm3
Surface Tension: 50.8 dyne/cm
H-Bond Donor: 2
H-Bond Acceptor: 4
Rotatable Bond Count: 9
Exact Mass: 293.111935
MonoIsotopic Mass: 293.111935
Topological Polar Surface Area: 66.4
Heavy Atom Count: 18
Complexity: 336
Canonical SMILES: C1CC(CC=C1)CCCCNCCSS(=O)(=O)O
InChI: InChI=1S/C12H23NO3S2/c14-18(15,16)17-11-10-13-9-5-4-8-12-6-2-1-3-7-12/h1-2,12-13H,3-11H2,(H,14,15,16)
InChIKey of S-2-((4-Cyclohexen-3-ylbutyl)amino)ethyl thiosulfate (CAS NO.19143-00-1) : DRVHDTQUWCFVON-UHFFFAOYSA-N
Toxicity Data With Reference
| 1. | orl-mus LD50:900 mg/kg | JMCMAR Journal of Medicinal Chemistry. 11 (1968),1190. | ||
| 2. | ipr-mus LD50:75 mg/kg | JMCMAR Journal of Medicinal Chemistry. 11 (1968),1190. |
Safety Profile
Poison by intraperitoneal route. Moderately toxic by ingestion. See also THIOSULFATES. When heated to decomposition it emits very toxic fumes of NOx and SOx.
Specification
S-2-((4-Cyclohexen-3-ylbutyl)amino)ethyl thiosulfate (CAS NO.19143-00-1) is also called 2-((4-Cyclohexen-3-ylbutyl)amino)ethanethiol hydrogen sulfate (ester) ; N 2985552 ; Etnethiol, 2-(4-(cyclohexen-3-ylbutyl)amino)-, hydrogen sulfate (ester) .