Basic information
- CAS
38920-51-3- Standard SMILES
O=S(=O)(O)SCCNCCCCc1ccsc1- InChIKey
LKHJXBUNHXIANF-UHFFFAOYSA-N- Molecular formula
- C10H17NO3S3
- Average molar mass
- 295.4 g/mol
- Monoisotopic mass
- 295.03705692
Names & identifiers
- Preferred name
- Ethanethiol, 2-((4-(3-thienyl)butyl)amino)-, hydrogen sulfate (ester)
- IUPAC
- 3-[4-(2-sulfosulfanylethylamino)butyl]thiophene
- English name
- 2-((4-(3-Thienyl)butyl)amino)ethanethiol, hydrogen sulfate (ester)
- Molecular formula
- C10H17NO3S3
- Molecular weight
- 295.45
Names & synonyms
BRN 143144138920-51-32-((4-(3-Thienyl)butyl)amino)ethanethiol, hydrogen sulfate (ester)5-18-09-00601 (Beilstein Handbook Reference)Ethanethiol, 2-((4-(3-thienyl)butyl)amino)-, hydrogen sulfate (ester)RefChem:340292s-(2-{[4-(thiophen-3-yl)butyl]amino}ethyl) hydrogen sulfurothioateDTXSID00959746Thiosulfuric acid hydrogen S-[2-[[4-(3-thienyl)butyl]amino]ethyl] esterThiosulfuric acid (H2S2O3), S-[2-[[4-(3-thienyl)butyl]amino]ethyl] ester
Database identifiers
- CAS
38920-51-3- PubChem CID
- 217518
- DTXSID
DTXSID00959746- Nikkaji
- J49.800I
Properties
Computed structural properties
- XLogP
- -0.8
- Topological polar surface area
- 128 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 9
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 290
Physicochemical properties
- Density
- 1.349 · 1.349±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- -4.407 · -4.407±0.30(predicted)
Chemistry & industry
Suppliers1 total
HONEST JOY HOLDINGS LIMITED[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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