1-[(S)-[(E)-prop-1-enyl]sulfinyl]sulfanylbutane

Details

• Internal ID: ce95feac-6888-4dc1-b8f8-5ab6a639aeb4
• Taxonomy: Organic acids and derivatives > Thiosulfinic acid esters
• IUPAC Name: 1-[(S)-[(E)-prop-1-enyl]sulfinyl]sulfanylbutane
• SMILES (Canonical): CCCCSS(=O)C=CC
• SMILES (Isomeric): CCCCS[S@](=O)/C=C/C
• InChI: InChI=1S/C7H14OS2/c1-3-5-6-9-10(8)7-4-2/h4,7H,3,5-6H2,1-2H3/b7-4+/t10-/m0/s1
• InChI Key: ZCGVTIFFCRCYJF-QBBOHKLWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₁₄OS₂
• Molecular Weight: 178.30 g/mol
• Exact Mass: 178.04860741 g/mol
• Topological Polar Surface Area (TPSA): 61.60 Ų
• XlogP: 2.00

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	90.02%	98.95%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	86.80%	85.94%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.66%	96.09%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	82.89%	97.29%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.88%	99.17%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	81.11%	91.81%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	80.08%	92.08%

Plants that contains it

• Allium siculum

Cross-Links

• PubChem: 163000403
• LOTUS: LTS0139798
• wikiData: Q105371098