S-2-Propenyl 2-propene-1-sulfonothioate

Details

• Internal ID: 6c3d198d-dd0e-439b-bc12-5647b5a0ce13
• Taxonomy: Organosulfur compounds > Sulfonyls
• IUPAC Name: 3-prop-2-enylsulfonylsulfanylprop-1-ene
• SMILES (Canonical): C=CCSS(=O)(=O)CC=C
• SMILES (Isomeric): C=CCSS(=O)(=O)CC=C
• InChI: InChI=1S/C6H10O2S2/c1-3-5-9-10(7,8)6-4-2/h3-4H,1-2,5-6H2
• InChI Key: FKSYNVLOSJKCKH-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₁₀O₂S₂
• Molecular Weight: 178.30 g/mol
• Exact Mass: 178.01222190 g/mol
• Topological Polar Surface Area (TPSA): 67.80 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 1.42
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

• S-2-Propenyl 2-propene-1-sulfonothioate
• 2-Propene-1-thiosulfonic acid S-allyl ester

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9265	92.65%
Caco-2	+	0.4948	49.48%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	+	0.8000	80.00%
Subcellular localzation	Mitochondria	0.3754	37.54%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9592	95.92%
OATP1B3 inhibitior	+	0.9442	94.42%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9722	97.22%
P-glycoprotein inhibitior	-	0.9827	98.27%
P-glycoprotein substrate	-	0.9838	98.38%
CYP3A4 substrate	-	0.6599	65.99%
CYP2C9 substrate	-	0.8120	81.20%
CYP2D6 substrate	-	0.8097	80.97%
CYP3A4 inhibition	-	0.9491	94.91%
CYP2C9 inhibition	-	0.6796	67.96%
CYP2C19 inhibition	-	0.6072	60.72%
CYP2D6 inhibition	-	0.8805	88.05%
CYP1A2 inhibition	-	0.7142	71.42%
CYP2C8 inhibition	-	0.9283	92.83%
CYP inhibitory promiscuity	-	0.6985	69.85%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.6575	65.75%
Carcinogenicity (trinary)	Non-required	0.6168	61.68%
Eye corrosion	+	0.7169	71.69%
Eye irritation	+	0.8772	87.72%
Skin irritation	-	0.5398	53.98%
Skin corrosion	+	0.7662	76.62%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8159	81.59%
Micronuclear	+	0.8200	82.00%
Hepatotoxicity	+	0.5680	56.80%
skin sensitisation	-	0.5570	55.70%
Respiratory toxicity	-	0.8667	86.67%
Reproductive toxicity	-	0.8667	86.67%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	+	0.7750	77.50%
Acute Oral Toxicity (c)	III	0.5006	50.06%
Estrogen receptor binding	-	0.8628	86.28%
Androgen receptor binding	-	0.8552	85.52%
Thyroid receptor binding	-	0.6229	62.29%
Glucocorticoid receptor binding	-	0.8144	81.44%
Aromatase binding	-	0.8059	80.59%
PPAR gamma	-	0.6878	68.78%
Honey bee toxicity	+	0.5908	59.08%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	+	0.9539	95.39%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.44%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	80.37%	94.73%

Plants that contains it

• Allium sativum
• Aniba megaphylla
• Berberis integerrima
• Calocedrus decurrens
• Digitalis sceptrum
• Herbertus sakuraii
• Nauclea latifolia
• Orthopappus angustifolius
• Scurrula parasitica

Cross-Links

• PubChem: 85776791
• NPASS: NPC68173
• LOTUS: LTS0190924
• wikiData: Q104996772