Ethanethiol, 2-(4-(m-tolyloxy)butyl)amino-, hydrogen sulfate (ester)
Basic information
- CAS
21224-80-6- Standard SMILES
Cc1cccc(OCCCCNCCSS(=O)(=O)O)c1- InChIKey
GREUKTYDOZJWKW-UHFFFAOYSA-N- Molecular formula
- C13H21NO4S2
- Average molar mass
- 319.4 g/mol
- Monoisotopic mass
- 319.0912005
Names & identifiers
- Preferred name
- Ethanethiol, 2-(4-(m-tolyloxy)butyl)amino-, hydrogen sulfate (ester)
- IUPAC
- 1-methyl-3-[4-(2-sulfosulfanylethylamino)butoxy]benzene
Names & synonyms
WR 2941BRN 2144023S-2-((4-(m-Tolyloxy)butyl)amino)ethyl thiosulfate21224-80-62-((4-(m-Tolyloxy)butyl)amino)ethanethiol hydrogen sulfate (ester)Thiosulfuric acid, S-(2-((4-(m-tolyloxy)butyl)amino)ethyl) esterEthanethiol, 2-(4-(m-tolyloxy)butyl)amino-, hydrogen sulfate (ester)RefChem:340434s-(2-{[4-(3-methylphenoxy)butyl]amino}ethyl) hydrogen sulfurothioateDTXSID90943634
Database identifiers
- CAS
21224-80-6- PubChem CID
- 210376
- DTXSID
DTXSID90943634- Nikkaji
- J87.825A
Properties
Computed structural properties
- XLogP
- -0.4
- Topological polar surface area
- 109 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 10
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 343
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Compound notes
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