Butyl-hydroxy-oxo-sulfanylidene-lambda6-sulfane

Details

• Internal ID: 0fcd7d6e-ba08-48fc-85ac-a6e3a78ebd25
• Taxonomy: Organosulfur compounds
• IUPAC Name: butyl-hydroxy-oxo-sulfanylidene-lambda6-sulfane
• SMILES (Canonical): CCCCS(=O)(=S)O
• SMILES (Isomeric): CCCCS(=O)(=S)O
• InChI: InChI=1S/C4H10O2S2/c1-2-3-4-8(5,6)7/h2-4H2,1H3,(H,5,6,7)
• InChI Key: IOMUCOUHEXYPPR-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄H₁₀O₂S₂
• Molecular Weight: 154.30 g/mol
• Exact Mass: 154.01222190 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 2.10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

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

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	93.71%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.26%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.79%	97.25%
CHEMBL255	P29275	Adenosine A2b receptor	83.67%	98.59%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.59%	96.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.26%	95.56%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	82.03%	91.81%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	80.61%	92.08%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	80.48%	92.86%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.01%	96.00%

Plants that contains it

• Allium fistulosum

Cross-Links

• PubChem: 12728839
• LOTUS: LTS0192854
• wikiData: Q105116772