S-Methyl (((methylthio)methyl)thio)methanesulfonothioate

Details

• Internal ID: 07c8a889-26a1-4aaf-89f6-95ae6c310513
• Taxonomy: Organosulfur compounds > Sulfonyls
• IUPAC Name: methylsulfanyl(methylsulfanylsulfonylmethylsulfanyl)methane
• InChI: InChI=1S/C4H10O2S4/c1-7-3-9-4-10(5,6)8-2/h3-4H2,1-2H3
• InChI Key: QBQGPZFZTUTTCS-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄H₁₀O₂S₄
• Molecular Weight: 218.40 g/mol
• Exact Mass: 217.95636425 g/mol
• Topological Polar Surface Area (TPSA): 118.00 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 1.69
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

• 2,3,5,7-Tetrathiaoctane 3,3-dioxide
• S-Methyl (((methylthio)methyl)thio)methanesulfonothioate
• Methanesulfonothioic acid, [[(methylthio)methyl]thio]-, S-methyl ester
• Methanesulfonothioic acid, 1-[[(methylthio)methyl]thio]-, S-methyl ester

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9440	94.40%
Caco-2	+	0.6420	64.20%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Lysosomes	0.4526	45.26%
OATP2B1 inhibitior	-	0.8567	85.67%
OATP1B1 inhibitior	+	0.9463	94.63%
OATP1B3 inhibitior	+	0.9430	94.30%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9470	94.70%
P-glycoprotein inhibitior	-	0.9809	98.09%
P-glycoprotein substrate	-	0.9392	93.92%
CYP3A4 substrate	-	0.6559	65.59%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8361	83.61%
CYP3A4 inhibition	-	0.9629	96.29%
CYP2C9 inhibition	-	0.7624	76.24%
CYP2C19 inhibition	-	0.6456	64.56%
CYP2D6 inhibition	-	0.9010	90.10%
CYP1A2 inhibition	-	0.7502	75.02%
CYP2C8 inhibition	-	0.9511	95.11%
CYP inhibitory promiscuity	-	0.9178	91.78%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.6596	65.96%
Carcinogenicity (trinary)	Non-required	0.6869	68.69%
Eye corrosion	-	0.5834	58.34%
Eye irritation	+	0.7024	70.24%
Skin irritation	-	0.6342	63.42%
Skin corrosion	-	0.5359	53.59%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6146	61.46%
Micronuclear	+	0.6600	66.00%
Hepatotoxicity	+	0.5805	58.05%
skin sensitisation	-	0.6182	61.82%
Respiratory toxicity	-	0.7111	71.11%
Reproductive toxicity	-	0.5000	50.00%
Mitochondrial toxicity	-	0.7625	76.25%
Nephrotoxicity	+	0.8317	83.17%
Acute Oral Toxicity (c)	III	0.4104	41.04%
Estrogen receptor binding	-	0.6934	69.34%
Androgen receptor binding	-	0.9251	92.51%
Thyroid receptor binding	-	0.6581	65.81%
Glucocorticoid receptor binding	-	0.8904	89.04%
Aromatase binding	-	0.9041	90.41%
PPAR gamma	-	0.7981	79.81%
Honey bee toxicity	-	0.6485	64.85%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.7151	71.51%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.54%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	86.37%	94.73%
CHEMBL2581	P07339	Cathepsin D	81.84%	98.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.73%	96.00%

Plants that contains it

• Scorodophloeus zenkeri

Cross-Links

• PubChem: 86208848
• LOTUS: LTS0188107
• wikiData: Q105217952