Basic information
- CAS
58494-61-4- Standard SMILES
CCN(CC)C(=S)SCCCS(=O)(=O)O- InChIKey
OAPOPGVMCHGQNQ-UHFFFAOYSA-N- Molecular formula
- C8H17NO3S3
- Average molar mass
- 271.4 g/mol
- Monoisotopic mass
- 271.03705692
Names & identifiers
- Preferred name
- Sodium 3-(((diethylamino)thioxomethyl)thio)propanesulphonate
- IUPAC
- 3-(diethylcarbamothioylsulfanyl)propane-1-sulfonic acid
Names & synonyms
EINECS 228-139-4NSC 973396142-42-3Sodium 3-(((diethylamino)thioxomethyl)thio)propanesulphonateNSC973393-(diethylcarbamothioylsulfanyl)propane-1-sulfonic acidSCHEMBL6700776OAPOPGVMCHGQNQ-UHFFFAOYSA-NDTXSID8013719773-(((Diethylamino)carbothioyl)thio)-1-propanesulfonic acid3-[[(Diethylamino)thioxomethyl]thio]-1-propanesulfonic acid58494-61-4
Database identifiers
- CAS
58494-61-4、6142-42-3- PubChem CID
- 417992
- DTXSID
DTXSID801371977- EC Number
- 228-139-4
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 123 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 7
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 280
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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