Ethanethiol, 2-(4-(4-ethyl-2-methoxyphenoxy)butyl)amino-, hydrogen sulfate (ester)

HCID 210306

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Basic information

CAS: 21220-76-8
Standard SMILES: CCc1ccc(OCCCCNCCSS(=O)(=O)O)c(OC)c1
InChIKey: WKAOAZCFMDJMLH-UHFFFAOYSA-N
Molecular formula: C15H25NO5S2
Average molar mass: 363.5 g/mol
Monoisotopic mass: 363.11741525

Names & identifiers

Preferred name: Ethanethiol, 2-(4-(4-ethyl-2-methoxyphenoxy)butyl)amino-, hydrogen sulfate (ester)
IUPAC: 4-ethyl-2-methoxy-1-[4-(2-sulfosulfanylethylamino)butoxy]benzene
English name: 2-[4-(4-Ethyl-2-methoxyphenoxy)butyl]aminoethanethiol sulfate
Molecular formula: C15H25NO5S2
Molecular weight: 363.49

Names & synonyms

BRN 216614921220-76-8Thiosulfuric acid, S-(2-((4-(ethyl-2-methoxyphenoxy)butyl)amino)ethyl) esterS-2-(4-((4-Ethyl-2-methoxyphenoxy)butyl)amino)ethyl thiosulfate2-((4-(4-Ethyl-2-methoxyphenoxy)butyl)amino)ethanethiol hydrogen sulfate (ester)Ethanethiol, 2-(4-(4-ethyl-2-methoxyphenoxy)butyl)amino-, hydrogen sulfate (ester)RefChem:340419s-(2-{[4-(4-ethyl-2-methoxyphenoxy)butyl]amino}ethyl) hydrogen sulfurothioateDTXSID009435892-[4-(4-Ethyl-2-methoxyphenoxy)butyl]aminoethanethiol sulfateThiosulfuric acid (H2S2O3), S-[2-[[4-(4-ethyl-2-methoxyphenoxy)butyl]amino]ethyl] ester

Database identifiers

CAS: 21220-76-8
PubChem CID: 210306
DTXSID: DTXSID00943589
Nikkaji: J87.752B

Properties

Computed structural properties

XLogP: 0
Topological polar surface area: 119 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 7
Rotatable bonds: 12
Heavy atoms: 23
Formal charge: 0
Complexity: 399

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