Basic information
- CAS
22059-38-7- Standard SMILES
CC(C)NC(N)=NCCSS(=O)(=O)O- InChIKey
IVKYJUDNDGNWHL-UHFFFAOYSA-N- Molecular formula
- C6H15N3O3S2
- Average molar mass
- 241.3 g/mol
- Monoisotopic mass
- 241.05548334
Names & identifiers
- Preferred name
- Ethanethiol, 2-(1-isopropyl)guanidino-, hydrogen sulfate (ester)
- IUPAC
- 2-[[N'-(2-sulfosulfanylethyl)carbamimidoyl]amino]propane
- English name
- Thiosulfuric acid hydrogen S-[2-[amino(imino)methyl(isopropyl)amino]ethyl] ester
- Molecular formula
- C6H15N3O3S2
- Molecular weight
- 241.33
Names & synonyms
BRN 30531142-(1-Isopropyl)guanidinoethanethiol hydrogen sulfate (ester)22059-38-7Ethanethiol, 2-(1-isopropyl)guanidino-, hydrogen sulfate (ester)RefChem:340328DTXSID70944684S-(2-{[N-(Propan-2-yl)carbamimidoyl]amino}ethyl) hydrogen sulfurothioateS-{2-[N'-(Propan-2-yl)carbamimidamido]ethyl} hydrogen sulfurothioateThiosulfuric acid hydrogen S-[2-[amino(imino)methyl(isopropyl)amino]ethyl] ester
Database identifiers
- CAS
22059-38-7- PubChem CID
- 90724
- DTXSID
DTXSID70944684
Properties
Computed structural properties
- XLogP
- -0.8
- Topological polar surface area
- 138 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 281
Physicochemical properties
- Density
- 1.472 · 1.472±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 12.505 · 12.505±0.70(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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