Bis(methylsulfonyl)methane

Details

• Internal ID: 68dd803c-7c6b-4bad-ad53-5bf1701b6178
• Taxonomy: Organosulfur compounds > Sulfonyls > Sulfones
• IUPAC Name: bis(methylsulfonyl)methane
• SMILES (Canonical): CS(=O)(=O)CS(=O)(=O)C
• SMILES (Isomeric): CS(=O)(=O)CS(=O)(=O)C
• InChI: InChI=1S/C3H8O4S2/c1-8(4,5)3-9(2,6)7/h3H2,1-2H3
• InChI Key: VDPDRYUUTXEEIE-UHFFFAOYSA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃H₈O₄S₂
• Molecular Weight: 172.20 g/mol
• Exact Mass: 171.98640108 g/mol
• Topological Polar Surface Area (TPSA): 85.00 Ų
• XlogP: -0.90
• Atomic LogP (AlogP): -0.97
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• 1750-62-5
• di(methylsulfonyl)methane
• Methane, bis(methylsulfonyl)-
• NSC664330
• METHYLSULFONYLMETHYLSULFONYLMETHANE
• Methane,bis(methylsulfonyl)-
• NSC47003
• dimethylsulfonylmethane
• di(methylsulfonyl) methane
• Bis-methanesulfonyl-methane
• SCHEMBL65785
• DTXSID70286672
• NSC-47003
• NSC-664330
• InChI=1/C3H8O4S2/c1-8(4,5)3-9(2,6)7/h3H2,1-2H

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8309	83.09%
Caco-2	+	0.5952	59.52%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.7571	75.71%
Subcellular localzation	Mitochondria	0.4920	49.20%
OATP2B1 inhibitior	-	0.8662	86.62%
OATP1B1 inhibitior	+	0.9740	97.40%
OATP1B3 inhibitior	+	0.9463	94.63%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9318	93.18%
P-glycoprotein inhibitior	-	0.9703	97.03%
P-glycoprotein substrate	-	0.9818	98.18%
CYP3A4 substrate	-	0.7984	79.84%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7896	78.96%
CYP3A4 inhibition	-	0.9520	95.20%
CYP2C9 inhibition	-	0.7963	79.63%
CYP2C19 inhibition	-	0.7046	70.46%
CYP2D6 inhibition	-	0.9135	91.35%
CYP1A2 inhibition	-	0.8179	81.79%
CYP2C8 inhibition	-	0.9979	99.79%
CYP inhibitory promiscuity	-	0.9439	94.39%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.6496	64.96%
Carcinogenicity (trinary)	Non-required	0.6907	69.07%
Eye corrosion	+	0.6697	66.97%
Eye irritation	+	0.8976	89.76%
Skin irritation	-	0.6605	66.05%
Skin corrosion	-	0.5475	54.75%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7246	72.46%
Micronuclear	+	0.6100	61.00%
Hepatotoxicity	+	0.6757	67.57%
skin sensitisation	-	0.6556	65.56%
Respiratory toxicity	-	0.8222	82.22%
Reproductive toxicity	-	0.5778	57.78%
Mitochondrial toxicity	-	0.7250	72.50%
Nephrotoxicity	+	0.7258	72.58%
Acute Oral Toxicity (c)	III	0.4361	43.61%
Estrogen receptor binding	-	0.9388	93.88%
Androgen receptor binding	-	0.9548	95.48%
Thyroid receptor binding	-	0.8272	82.72%
Glucocorticoid receptor binding	-	0.9417	94.17%
Aromatase binding	-	0.8642	86.42%
PPAR gamma	-	0.8664	86.64%
Honey bee toxicity	-	0.8706	87.06%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5379	53.79%
Fish aquatic toxicity	-	0.5223	52.23%

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	87.74%	96.09%
CHEMBL1952	P04818	Thymidylate synthase	87.43%	93.53%
CHEMBL4040	P28482	MAP kinase ERK2	86.47%	83.82%
CHEMBL255	P29275	Adenosine A2b receptor	85.49%	98.59%
CHEMBL2581	P07339	Cathepsin D	83.32%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.94%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	80.64%	94.73%

Plants that contains it

• Scorodophloeus zenkeri

Cross-Links

• PubChem: 240586
• LOTUS: LTS0051514
• wikiData: Q82022445