Ethanethiol, 2-((4-(m-chlorophenoxy)butyl)amino)-, hydrogen sulfate (ester)
Basic information
- CAS
21224-71-5- Standard SMILES
O=S(=O)(O)SCCNCCCCOc1cccc(Cl)c1- InChIKey
SHAHHQPCDNJWSN-UHFFFAOYSA-N- Molecular formula
- C12H18ClNO4S2
- Average molar mass
- 339.9 g/mol
- Monoisotopic mass
- 339.0365781
Names & identifiers
- Preferred name
- Ethanethiol, 2-((4-(m-chlorophenoxy)butyl)amino)-, hydrogen sulfate (ester)
- IUPAC
- 1-chloro-3-[4-(2-sulfosulfanylethylamino)butoxy]benzene
Names & synonyms
BRN 2148518S-2-((4-(m-Chlorophenoxy)butyl)amino)ethyl thiosulfate21224-71-52-((4-(m-Chlorophenoxy)butyl)amino)ethanethiol hydrogen sulfate (ester)Thiosulfuric acid, S-(2-((4-(m-chlorophenoxy)butyl)amino)ethyl) esterEthanethiol, 2-((4-(m-chlorophenoxy)butyl)amino)-, hydrogen sulfate (ester)RefChem:340295s-(2-{[4-(3-chlorophenoxy)butyl]amino}ethyl) hydrogen sulfurothioateDTXSID20943627
Database identifiers
- CAS
21224-71-5- PubChem CID
- 210368
- DTXSID
DTXSID20943627- Nikkaji
- J77.479K
Properties
Computed structural properties
- XLogP
- -0.1
- Topological polar surface area
- 109 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 10
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 348
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Compound notes
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