Ethanethiol, 2-(4-(3,4-dimethoxyphenyl)butyl)amino-, hydrogen sulfate (ester)

HCID 210362

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Basic information

CAS: 21224-62-4
Standard SMILES: COc1ccc(CCCCNCCSS(=O)(=O)O)cc1OC
InChIKey: XPECYTOPDCVNQL-UHFFFAOYSA-N
Molecular formula: C14H23NO5S2
Average molar mass: 349.5 g/mol
Monoisotopic mass: 349.10176518

Names & identifiers

Preferred name: Ethanethiol, 2-(4-(3,4-dimethoxyphenyl)butyl)amino-, hydrogen sulfate (ester)
IUPAC: 1,2-dimethoxy-4-[4-(2-sulfosulfanylethylamino)butyl]benzene
English name: 2-[4-(3,4-Dimethoxyphenyl)butyl]aminoethanethiol sulfate
Molecular formula: C14H23NO5S2
Molecular weight: 349.47

Names & synonyms

21224-62-4Ethanethiol, 2-(4-(3,4-dimethoxyphenyl)butyl)amino-, hydrogen sulfate (ester)DTXSID401754632-((4-(3,4-Dimethoxyphenyl)butyl)amino)ethanethiol hydrogen sulfate (ester)S-2-((4-(m,p-Dimethoxyphenyl)butyl)amino)ethyl thiosulfateRefChem:340414DTXCID0097954s-(2-{[4-(3,4-dimethoxyphenyl)butyl]amino}ethyl) hydrogen sulfurothioate2-[4-(3,4-Dimethoxyphenyl)butyl]aminoethanethiol sulfateThiosulfuric acid (H2S2O3), S-[2-[[4-(3,4-dimethoxyphenyl)butyl]amino]ethyl] ester

Database identifiers

CAS: 21224-62-4
PubChem CID: 210362
DTXSID: DTXSID40175463
Nikkaji: J87.740I

Properties

Computed structural properties

XLogP: -1
Topological polar surface area: 119 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 7
Rotatable bonds: 11
Heavy atoms: 22
Formal charge: 0
Complexity: 385

Physicochemical properties

Density: 1.258 · 1.258±0.06 g/cm3(Predicted)
pka: -4.41 · -4.41±0.30(Predicted)

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