Disulfide, bis((methylthio)methyl)

Details

• Internal ID: 52fad654-bd64-4d83-ab80-ad7075a9c183
• Taxonomy: Organosulfur compounds > Organic disulfides > Dialkyldisulfides
• IUPAC Name: methylsulfanyl-(methylsulfanylmethyldisulfanyl)methane
• SMILES (Canonical): CSCSSCSC
• SMILES (Isomeric): CSCSSCSC
• InChI: InChI=1S/C4H10S4/c1-5-3-7-8-4-6-2/h3-4H2,1-2H3
• InChI Key: QLDCJQYUNZUCHD-UHFFFAOYSA-N
• Popularity: 10 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄H₁₀S₄
• Molecular Weight: 186.40 g/mol
• Exact Mass: 185.96653501 g/mol
• Topological Polar Surface Area (TPSA): 101.00 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 3.01
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

• Disulfide, bis((methylthio)methyl)
• 85544-38-3
• Disulfide, bis[(methylthio)methyl]
• Bis(methylthiomethyl) disulfide
• SCHEMBL3157381
• DTXSID10234733
• QLDCJQYUNZUCHD-UHFFFAOYSA-N
• 1,2-Bis((methylthio)methyl)disulfane
• (methylsulfanyl){[(methylsulfanyl)methyl]disulfanyl}methane

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9642	96.42%
Caco-2	+	0.7342	73.42%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.7286	72.86%
Subcellular localzation	Lysosomes	0.5667	56.67%
OATP2B1 inhibitior	-	0.8588	85.88%
OATP1B1 inhibitior	+	0.9567	95.67%
OATP1B3 inhibitior	+	0.9489	94.89%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.9685	96.85%
P-glycoprotein inhibitior	-	0.9687	96.87%
P-glycoprotein substrate	-	0.9732	97.32%
CYP3A4 substrate	-	0.7703	77.03%
CYP2C9 substrate	-	0.8129	81.29%
CYP2D6 substrate	-	0.8008	80.08%
CYP3A4 inhibition	-	0.7981	79.81%
CYP2C9 inhibition	-	0.7753	77.53%
CYP2C19 inhibition	-	0.7533	75.33%
CYP2D6 inhibition	-	0.8475	84.75%
CYP1A2 inhibition	-	0.7234	72.34%
CYP2C8 inhibition	-	0.9824	98.24%
CYP inhibitory promiscuity	-	0.8397	83.97%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.6700	67.00%
Carcinogenicity (trinary)	Non-required	0.5085	50.85%
Eye corrosion	+	0.8486	84.86%
Eye irritation	+	0.9563	95.63%
Skin irritation	+	0.5781	57.81%
Skin corrosion	-	0.8346	83.46%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6270	62.70%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	+	0.6750	67.50%
skin sensitisation	+	0.5000	50.00%
Respiratory toxicity	-	0.7667	76.67%
Reproductive toxicity	-	0.7718	77.18%
Mitochondrial toxicity	-	0.6875	68.75%
Nephrotoxicity	+	0.7426	74.26%
Acute Oral Toxicity (c)	III	0.6231	62.31%
Estrogen receptor binding	-	0.8965	89.65%
Androgen receptor binding	-	0.9115	91.15%
Thyroid receptor binding	-	0.7299	72.99%
Glucocorticoid receptor binding	-	0.9040	90.40%
Aromatase binding	-	0.8477	84.77%
PPAR gamma	-	0.8883	88.83%
Honey bee toxicity	-	0.8518	85.18%
Biodegradation	+	0.6250	62.50%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.8086	80.86%

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	84.60%	96.09%
CHEMBL2581	P07339	Cathepsin D	80.98%	98.95%

Plants that contains it

• Allium macrochaetum

Cross-Links

• PubChem: 158825
• LOTUS: LTS0275738
• wikiData: Q83116562