Basic information
- CAS
21220-79-1- Standard SMILES
O=S(=O)(O)SCCN(CCCCOc1ccc(Cl)cc1)CCCCOc1ccc(Cl)cc1- InChIKey
WFJHQGRQWDDBJB-UHFFFAOYSA-N- Molecular formula
- C22H29Cl2NO5S2
- Average molar mass
- 522.5 g/mol
- Monoisotopic mass
- 521.0864208
Names & identifiers
- Preferred name
- Ethanethiol, 2-(bis(4-(p-chlorophenoxy)butyl)amino)-, hydrogen sulfate (ester)
- IUPAC
- 1-chloro-4-[4-[4-(4-chlorophenoxy)butyl-(2-sulfosulfanylethyl)amino]butoxy]benzene
Names & synonyms
S-2-(Bis(4-(p-chlorophenoxy)butyl)amino)ethyl thiosulfate2-(Bis(4-(p-chlorophenoxy)butyl)amino)ethanethiol hydrogen sulfate (ester)21220-79-1Ethanethiol, 2-(bis(4-(p-chlorophenoxy)butyl)amino)-, hydrogen sulfate (ester)RefChem:340525s-(2-{bis[4-(4-chlorophenoxy)butyl]amino}ethyl) hydrogen sulfurothioateDTXSID10943590
Database identifiers
- CAS
21220-79-1- PubChem CID
- 210308
- DTXSID
DTXSID10943590- Nikkaji
- J77.465K
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 110 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 16
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 545
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…