1-Propanesulfinothioic acid, S-propyl ester

Details

• Internal ID: 5e48191d-3573-4d2b-a379-bced0b2a6799
• Taxonomy: Organic acids and derivatives > Thiosulfinic acid esters
• IUPAC Name: 1-propylsulfinylsulfanylpropane
• InChI: InChI=1S/C6H14OS2/c1-3-5-8-9(7)6-4-2/h3-6H2,1-2H3
• InChI Key: XPRZAEWSYWTDSQ-UHFFFAOYSA-N
• Popularity: 12 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₁₄OS₂
• Molecular Weight: 166.30 g/mol
• Exact Mass: 166.04860741 g/mol
• Topological Polar Surface Area (TPSA): 61.60 Ų
• XlogP: 1.60

Synonyms

• EINECS 217-755-9
• NSC 23131
• RefChem:436120
• 1948-52-3
• s-propyl propane-1-sulfinothioate
• 1-propylsulfinylsulfanylpropane
• S-Propyl 1-propanesulfinothioate
• S-Propyl propane-1-thiosulfinate
• S-Propyl propane-1-thiosulphinate
• S-propyl propanethiosulfinate
• CHEMBL1224166
• dipropyl thiosulfinate
• nPropyl-SS(O)-nPropyl
• propane-1-thiosulfinic acid S-propyl ester
• propyl propylthiosulfinate
• 1-[(PROPANE-1-SULFINYL)SULFANYL]PROPANE
• SCHEMBL7033573
• Allicin + 4H (not validated)
• CHEBI:91021
• DTXSID20875636
• NSC23131
• BDBM50325647
• MFCD00884978
• NSC-23131
• S-Propyl 1-propanesulfinothioate, 9CI
• SY359054
• NS00046546
• 1-Propanesulfinothioic acid, S-1-propyl ester
• Q27163023
• InChI=1/C6H14OS2/c1-3-5-8-9(7)6-4-2/h3-6H2,1-2H

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL4072	P07858	Cathepsin B	15600 nM	Ki	PMID: 20692829
CHEMBL3837	P07711	Cathepsin L	11300 nM	Ki	PMID: 20692829

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.66%	96.09%
CHEMBL2581	P07339	Cathepsin D	87.46%	98.95%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.99%	96.95%

Plants that contains it

• Allium cepa
• Allium schoenoprasum
• Mimosa pudica

Cross-Links

• PubChem: 74761
• NPASS: NPC326758
• ChEMBL: CHEMBL1224166
• LOTUS: LTS0032930
• wikiData: Q27163023