Ethanethiol, 2-((4-methoxybenzyl)amino)-, hydrogen sulfate (ester)
Basic information
- CAS
27976-16-5- Standard SMILES
COc1ccc(CNCCSS(=O)(=O)O)cc1- InChIKey
YJOXSXGKJMRYKX-UHFFFAOYSA-N- Molecular formula
- C10H15NO4S2
- Average molar mass
- 277.4 g/mol
- Monoisotopic mass
- 277.04425031
Names & identifiers
- Preferred name
- Ethanethiol, 2-((4-methoxybenzyl)amino)-, hydrogen sulfate (ester)
- IUPAC
- 1-methoxy-4-[(2-sulfosulfanylethylamino)methyl]benzene
Names & synonyms
BRN 27413932-((4-Methoxybenzyl)amino)ethanethiol hydrogen sulfate (ester)27976-16-5Ethanethiol, 2-((4-methoxybenzyl)amino)-, hydrogen sulfate (ester)RefChem:340308DTXSID70950669S-(2-{[(4-Methoxyphenyl)methyl]amino}ethyl) hydrogen sulfurothioate
Database identifiers
- CAS
27976-16-5- PubChem CID
- 119770
- DTXSID
DTXSID70950669- Nikkaji
- J87.770K
Properties
Computed structural properties
- XLogP
- -1.7
- Topological polar surface area
- 109 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 7
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 294
Suppliers
Loading…
Open inquiries
Loading…
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…