Basic information
- CAS
38920-50-2- Standard SMILES
CC(C)c1ccc(OCCCCNCCSS(=O)(=O)O)c(C(C)C)c1- InChIKey
PPAUTAJXWWGFIP-UHFFFAOYSA-N- Molecular formula
- C18H31NO4S2
- Average molar mass
- 389.6 g/mol
- Monoisotopic mass
- 389.16945047
Names & identifiers
- Preferred name
- Ethanethiol, 2-((4-(2,4-diisopropylphenoxy)butyl)amino)-, hydrogen sulfate (ester)
- IUPAC
- 2,4-di(propan-2-yl)-1-[4-(2-sulfosulfanylethylamino)butoxy]benzene
- English name
- 2-((4-(2,4-Diisopropylphenoxy)butyl)amino)ethanethiol, hydrogen sulfat e (ester)
- Molecular formula
- C18H31NO4S2
- Molecular weight
- 389.58
Names & synonyms
BRN 2482098Ethanethiol, 2-((4-(2,4-diisopropylphenoxy)butyl)amino)-, hydrogen sulfate (ester)38920-50-2DTXSID401921952-((4-(2,4-Diisopropylphenoxy)butyl)amino)ethanethiol, hydrogen sulfate (ester)RefChem:340282DTXCID50114686s-[2-({4-[2,4-di(propan-2-yl)phenoxy]butyl}amino)ethyl] hydrogen sulfurothioate2-((4-(2,4-Diisopropylphenoxy)butyl)amino)ethanethiol, hydrogen sulfat e (ester)Thiosulfuric acid hydrogen S-[2-[[4-[2,4-bisisopropylphenoxy]butyl]amino]ethyl] esterThiosulfuric acid (H2S2O3), S-[2-[[4-[2,4-bis(1-methylethyl)phenoxy]butyl]amino]ethyl] ester
Database identifiers
- CAS
38920-50-2- PubChem CID
- 217517
- DTXSID
DTXSID40192195- Nikkaji
- J49.736C
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 109 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 12
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 448
Physicochemical properties
- Density
- 1.155 · 1.155±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- -4.41 · -4.410±0.30(predicted)
Chemistry & industry
Suppliers1 total
HONEST JOY HOLDINGS LIMITED[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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