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

Substructure search Find similar structures

Basic information

CAS: 21224-57-7
Standard SMILES: CCc1ccc(CCCCNCCSS(=O)(=O)O)cc1
InChIKey: YJIRACDAEDFLAI-UHFFFAOYSA-N
Molecular formula: C14H23NO3S2
Average molar mass: 317.5 g/mol
Monoisotopic mass: 317.11193594

Names & identifiers

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

Names & synonyms

Ethanethiol, 2-(4-(p-ethylphenyl)butyl)amino-, hydrogen sulfate (ester)DTXSID801754622-((4-(p-Ethylphenyl)butyl)amino)ethanethiol hydrogen sulfate (ester)S-2-((4-(p-Ethylphenyl)butyl)amino)ethyl thiosulfate21224-57-7RefChem:340440DTXCID5097953s-(2-{[4-(4-ethylphenyl)butyl]amino}ethyl) hydrogen sulfurothioate

Database identifiers

CAS: 21224-57-7
PubChem CID: 210357
DTXSID: DTXSID80175462
Nikkaji: J87.753K

Properties

Computed structural properties

XLogP: 0.3
Topological polar surface area: 100 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 5
Rotatable bonds: 10
Heavy atoms: 20
Formal charge: 0
Complexity: 333

Related reactions

0 records

New reaction record

No reaction records under the current filter.

Compound notes

Loading…