S-(2-((4-aminobutyl)amino)ethyl)phosphorothioate
Basic information
- CAS
20709-37-9- Standard SMILES
NCCCCNCCSP(=O)(O)O- InChIKey
ZFRBZRBCVWXTHC-UHFFFAOYSA-N- Molecular formula
- C6H17N2O3PS
- Average molar mass
- 228.25 g/mol
- Monoisotopic mass
- 228.06975058
Overview
structure given in first source
Names & identifiers
- Preferred name
- S-(2-((4-aminobutyl)amino)ethyl)phosphorothioate
- IUPAC
- 2-(4-aminobutylamino)ethylsulfanylphosphonic acid
- English name
- S-(2-((4-aminobutyl)amino)ethyl)phosphorothioate
- Molecular formula
- C6H17N2O3PS
- Molecular weight
- 228.25
Names & synonyms
20709-37-9S-(2-((4-aminobutyl)amino)ethyl)phosphorothioateWR-2822DTXSID70174762RefChem:180490DTXCID4097253WR 28222-(4-aminobutylamino)ethylsulfanylphosphonic acidS-2-((4-Aminobutyl)amino)ethyl dihydrogen phosphorothioates-{2-[(4-aminobutyl)amino]ethyl} dihydrogen phosphorothioatePhosphorothioic acid, S-(2-((4-aminobutyl)amino)ethyl) esterEthanethiol, 2-((4-aminobutyl)amino)-, dihydrogen phosphate (ester)
Show more names
2-[(4-Aminobutyl)amino]ethanethiol phosphatePhosphorothioic acid dihydrogen S-[2-[(4-aminobutyl)amino]ethyl] esterEthanethiol, 2-[(4-aminobutyl)amino]-, dihydrogen phosphate (ester) (9CI)
Phosphorothioic acid, S-ester with 2-((4-aminobutyl)amino)ethanethiolSCHEMBL789954
Database identifiers
- CAS
20709-37-9- PubChem CID
- 88658
- DTXSID
DTXSID70174762- Nikkaji
- J23.873B
Properties
Computed structural properties
- XLogP
- -4.1
- Topological polar surface area
- 121 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 8
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 164
Physicochemical properties
- Boiling point
- 441.2 · 441.2±55.0 °C(Predicted)
- Density
- 1.317 · 1.317±0.06 g/cm3(Predicted)
- pka
- 1.29 · 1.29±0.10(Predicted)
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Related reactions
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Compound notes
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