Basic information
- CAS
21224-79-3- Standard SMILES
O=S(=O)(O)SCCNCCCCCSc1ccccc1- InChIKey
NCIBCGFOVIJCAD-UHFFFAOYSA-N- Molecular formula
- C13H21NO3S3
- Average molar mass
- 335.5 g/mol
- Monoisotopic mass
- 335.06835653
Names & identifiers
- Preferred name
- Ethanethiol, 2-(5-(phenylthio)pentyl)amino-, hydrogen sulfate (ester)
- IUPAC
- 5-(2-sulfosulfanylethylamino)pentylsulfanylbenzene
- English name
- 2-[5-(Phenylthio)pentyl]aminoethanethiol sulfate
- Molecular formula
- C13H21NO3S3
- Molecular weight
- 335.51
Names & synonyms
S-2-((5-(Phenylthio)pentyl)amino)ethyl thiosulfate21224-79-32-((5-(Phenylthio)pentyl)amino)ethanethiol hydrogen sulfate (ester)Ethanethiol, 2-(5-(phenylthio)pentyl)amino-, hydrogen sulfate (ester)RefChem:340494s-(2-{[5-(phenylsulfanyl)pentyl]amino}ethyl) hydrogen sulfurothioateDTXSID309436332-[5-(Phenylthio)pentyl]aminoethanethiol sulfateThiosulfuric acid (H2S2O3), S-[2-[[5-(phenylthio)pentyl]amino]ethyl] ester
Database identifiers
- CAS
21224-79-3- PubChem CID
- 210375
- DTXSID
DTXSID30943633- Nikkaji
- J87.813H
Properties
Computed structural properties
- XLogP
- 0.1
- Topological polar surface area
- 125 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 11
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 324
Physicochemical properties
- Density
- 1.3 · 1.30±0.1 g/cm3(Predicted)
- pka
- -4.41 · -4.41±0.30(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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