Basic information
- CAS
21224-65-7- Standard SMILES
O=S(=O)(O)SCCNCCCCc1ccc2c(ccc3ccccc32)c1- InChIKey
SYQJOPGQTWXTOJ-UHFFFAOYSA-N- Molecular formula
- C20H23NO3S2
- Average molar mass
- 389.5 g/mol
- Monoisotopic mass
- 389.11193594
Names & identifiers
- Preferred name
- Ethanethiol, 2-(4-(2-phenanthryl)butyl)amino-, hydrogen sulfate (ester)
- IUPAC
- 2-[4-(2-sulfosulfanylethylamino)butyl]phenanthrene
- English name
- 2-[4-(2-Phenanthryl)butyl]aminoethanethiol sulfate
- Molecular formula
- C20H23NO3S2
- Molecular weight
- 389.53
Names & synonyms
BRN 300350321224-65-7S-2-((4-(2-Phenanthryl)butyl)amino)ethyl thiosulfate2-((4-(2-Phenanthryl)butyl)amino)ethanethiol hydrogen sulfate (ester)Ethanethiol, 2-(4-(2-phenanthryl)butyl)amino-, hydrogen sulfate (ester)RefChem:340413s-(2-{[4-(phenanthren-2-yl)butyl]amino}ethyl) hydrogen sulfurothioateSCHEMBL17746915DTXSID209436222-[4-(2-Phenanthryl)butyl]aminoethanethiol sulfateThiosulfuric acid (H2S2O3), S-[2-[[4-(2-phenanthrenyl)butyl]amino]ethyl] ester
Database identifiers
- CAS
21224-65-7- PubChem CID
- 210364
- DTXSID
DTXSID20943622- Nikkaji
- J87.807C
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 100 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 9
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 520
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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