Basic information
- CAS
21220-99-5- Standard SMILES
COc1ccc(COCCCCNCCSS(=O)(=O)O)cc1- InChIKey
RIPSZMTXWJMKHP-UHFFFAOYSA-N- Molecular formula
- C14H23NO5S2
- Average molar mass
- 349.5 g/mol
- Monoisotopic mass
- 349.10176484
Names & identifiers
- Preferred name
- Ethanethiol, 2-(4-(p-methoxybenzyloxy)butyl)amino-, hydrogen sulfate (ester)
- IUPAC
- 1-methoxy-4-[4-(2-sulfosulfanylethylamino)butoxymethyl]benzene
- English name
- 2-[4-(p-Methoxybenzyloxy)butyl]aminoethanethiol sulfate
- Molecular formula
- C14H23NO5S2
- Molecular weight
- 349.47
Names & synonyms
BRN 306716321220-99-5Ethanethiol, 2-(4-(p-methoxybenzyloxy)butyl)amino-, hydrogen sulfate (ester)DTXSID70175456S-2-((4-(p-Methoxybenzyloxy)butyl)amino)ethyl thiosulfate2-((4-(p-Methoxybenzyloxy)butyl)amino)ethanethiol hydrogen sulfate (ester)RefChem:340442DTXCID1097947S-[2-({4-[(4-Methoxyphenyl)methoxy]butyl}amino)ethyl] hydrogen sulfurothioate2-[4-(p-Methoxybenzyloxy)butyl]aminoethanethiol sulfateThiosulfuric acid (H2S2O3), S-[2-[[4-[(4-methoxyphenyl)methoxy]butyl]amino]ethyl] ester
Database identifiers
- CAS
21220-99-5- PubChem CID
- 210339
- DTXSID
DTXSID70175456- Nikkaji
- J87.771I
Properties
Computed structural properties
- XLogP
- -1.1
- Topological polar surface area
- 119 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 12
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 364
Physicochemical properties
- Density
- 1.264 · 1.264±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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