Ethanethiol, 2-(2-(diphenylmethoxy)ethyl)amino-, hydrogen sulfate(ester)

HCID 210341

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Basic information

CAS: 21221-01-2
Standard SMILES: O=S(=O)(O)SCCNCCOC(c1ccccc1)c1ccccc1
InChIKey: IHWVFIFWNOQDMH-UHFFFAOYSA-N
Molecular formula: C17H21NO4S2
Average molar mass: 367.5 g/mol
Monoisotopic mass: 367.09120015

Names & identifiers

Preferred name: Ethanethiol, 2-(2-(diphenylmethoxy)ethyl)amino-, hydrogen sulfate(ester)
IUPAC: [phenyl-[2-(2-sulfosulfanylethylamino)ethoxy]methyl]benzene
English name: 2-[2-(Diphenylmethoxy)ethyl]aminoethanethiol sulfate
Molecular formula: C17H21NO4S2
Molecular weight: 367.48

Names & synonyms

BRN 307096421221-01-2S-2-((2-(Diphenylmethoxy)ethyl)amino)ethyl thiosulfate2-((2-(Diphenylmethoxy)ethyl)amino)ethanethiol hydrogen sulfate (ester)Ethanethiol, 2-(2-(diphenylmethoxy)ethyl)amino-, hydrogen sulfate(ester)RefChem:340343s-(2-{[2-(diphenylmethoxy)ethyl]amino}ethyl) hydrogen sulfurothioateDTXSID409436042-[2-(Diphenylmethoxy)ethyl]aminoethanethiol sulfateThiosulfuric acid (H2S2O3), S-[2-[[2-(diphenylmethoxy)ethyl]amino]ethyl] ester

Database identifiers

CAS: 21221-01-2
PubChem CID: 210341
DTXSID: DTXSID40943604
Nikkaji: J87.746H

Properties

Computed structural properties

XLogP: -0.1
Topological polar surface area: 109 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 6
Rotatable bonds: 10
Heavy atoms: 24
Formal charge: 0
Complexity: 408

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