Ethanethiol, 2-(4-(p-propoxyphenoxy)butyl)amino-, hydrogen sulfate (ester)

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Basic information

CAS: 21220-75-7
Standard SMILES: CCCOc1ccc(OCCCCNCCSS(=O)(=O)O)cc1
InChIKey: KLRVDGOIKWNGSC-UHFFFAOYSA-N
Molecular formula: C15H25NO5S2
Average molar mass: 363.5 g/mol
Monoisotopic mass: 363.11741525

Names & identifiers

Preferred name: Ethanethiol, 2-(4-(p-propoxyphenoxy)butyl)amino-, hydrogen sulfate (ester)
IUPAC: 1-propoxy-4-[4-(2-sulfosulfanylethylamino)butoxy]benzene

Names & synonyms

BRN 2168336S-2-((4-(p-Propoxyphenoxy)butyl)amino)ethyl thiosulfate21220-75-72-((4-(p-Propoxyphenoxy)butyl)amino)ethanethiol hydrogen sulfate (ester)Ethanethiol, 2-(4-(p-propoxyphenoxy)butyl)amino-, hydrogen sulfate (ester)RefChem:340449s-(2-{[4-(4-propoxyphenoxy)butyl]amino}ethyl) hydrogen sulfurothioateDTXSID40943588

Database identifiers

CAS: 21220-75-7
PubChem CID: 210305
DTXSID: DTXSID40943588
Nikkaji: J87.817K

Properties

Computed structural properties

XLogP: 0.1
Topological polar surface area: 119 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 7
Rotatable bonds: 13
Heavy atoms: 23
Formal charge: 0
Complexity: 378

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Compound notes

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