Basic information
- CAS
21220-85-9- Standard SMILES
C=CCCCNCCSS(=O)(=O)O- InChIKey
ZPUVUZINLZADOT-UHFFFAOYSA-N- Molecular formula
- C7H15NO3S2
- Average molar mass
- 225.3 g/mol
- Monoisotopic mass
- 225.04933534
Names & identifiers
- Preferred name
- Ethanethiol, 2-(4-pentenylamino)-, hydrogen sulfate (ester)
- IUPAC
- 5-(2-sulfosulfanylethylamino)pent-1-ene
- English name
- 2-(4-Pentenylamino)ethanethiol sulfate
- Molecular formula
- C7H15NO3S2
- Molecular weight
- 225.33
Names & synonyms
Ethanethiol, 2-(4-pentenylamino)-, hydrogen sulfate (ester)21220-85-9BRN 3048498S-2-(4-Pentenylamino)ethyl thiosulfate2-(4-Pentenylamino)ethanethiol hydrogen sulfate (ester)DTXSID50175454RefChem:340460DTXCID1097945S-{2-[(Pent-4-en-1-yl)amino]ethyl} hydrogen sulfurothioate2-(4-Pentenylamino)ethanethiol sulfateThiosulfuric acid (H2S2O3), S-[2-(4-penten-1-ylamino)ethyl] ester
Database identifiers
- CAS
21220-85-9- PubChem CID
- 210312
- DTXSID
DTXSID50175454- Nikkaji
- J87.806E
Properties
Computed structural properties
- XLogP
- -1.7
- Topological polar surface area
- 100 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 8
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 220
Physicochemical properties
- Density
- 1.248 · 1.248±0.06 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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