1-Propanesulfinothioic acid, S-propyl ester
Basic information
- CAS
1948-52-3- Standard SMILES
CCCSS(=O)CCC- InChIKey
XPRZAEWSYWTDSQ-UHFFFAOYSA-N- Molecular formula
- C6H14OS2
- Average molar mass
- 166.3 g/mol
- Monoisotopic mass
- 166.04860741
Overview
S-propyl propanethiosulfinate is a sulfinic acid derivative obtained by formal condensation of propanethiosulfinic acid with propanethiol. It has a role as an antioxidant, an antibacterial agent, a plant metabolite and a rat metabolite. It is a sulfoxide and a sulfinic acid derivative.
Names & identifiers
- Preferred name
- 1-Propanesulfinothioic acid, S-propyl ester
- IUPAC
- 1-propylsulfinylsulfanylpropane
- English name
- S-propyl propane-1-thiosulphinate
- Molecular formula
- C6H14OS2
- Molecular weight
- 166.30476
Names & synonyms
1-Propanesulfinothioic acid, S-propyl esterEINECS 217-755-9NSC 23131RefChem:4361201948-52-3s-propyl propane-1-sulfinothioate1-propylsulfinylsulfanylpropaneS-Propyl propane-1-thiosulphinatedipropyl thiosulfinateS-Propyl 1-propanesulfinothioateS-Propyl propane-1-thiosulfinatepropyl propanethiosulfinate
Show more names
Nsc23131Propyl(propylthio) sulfoxideS-propyl propane sulfinothioate1-Propanethiosulfinic acid S-propyl ester1-Propanesulfinothioic acid S-propyl ester
S-propyl propanethiosulfinatenPropyl-SS(O)-nPropylpropane-1-thiosulfinic acid S-propyl esterCHEMBL1224166propyl propylthiosulfinate1-[(PROPANE-1-SULFINYL)SULFANYL]PROPANESCHEMBL7033573Allicin + 4H (not validated)
Database identifiers
- CAS
1948-52-3- PubChem CID
- 74761
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 61.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 83.1
Experimental & physicochemical properties
Solubility20 mg/mL
Physicochemical properties
- EPA Substance Registry System
- 1 · 1-Propanesulfinothioic acid, S-propyl ester (1948-52-3)
- TSCA
- TSCA listed
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Regulatory InformationChemical: 1-Propanesulfinothioic acid, S-propyl ester
Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia
Safety data
- tsca
- TSCA listed
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Uses & manufacturing
General Manufacturing Information1-Propanesulfinothioic acid, S-propyl ester: INACTIVE
Additional notes
DefinitionChEBI: A sulfinic acid derivative obtained by formal condensation of propanethiosulfinic acid with propanethiol.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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