S-Methyl methanethiosulfonate

Details

• Internal ID: 2ceb51c4-a4ad-459d-a927-62c23da7b72d
• Taxonomy: Organosulfur compounds > Sulfonyls
• IUPAC Name: methylsulfonylsulfanylmethane
• SMILES (Canonical): CSS(=O)(=O)C
• SMILES (Isomeric): CSS(=O)(=O)C
• InChI: InChI=1S/C2H6O2S2/c1-5-6(2,3)4/h1-2H3
• InChI Key: XYONNSVDNIRXKZ-UHFFFAOYSA-N
• Popularity: 382 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂H₆O₂S₂
• Molecular Weight: 126.20 g/mol
• Exact Mass: 125.98092178 g/mol
• Topological Polar Surface Area (TPSA): 67.80 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): 0.31
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• 2949-92-0
• S-Methyl methanesulfonothioate
• Methyl methanethiolsulfonate
• Methyl methanethiosulfonate
• Methanesulfonothioic acid, S-methyl ester
• s-methyl methanethiolsulfonate
• Methanethiosulfonic Acid S-Methyl Ester
• methylsulfonylsulfanylmethane
• S-Methyl methanethiosulphonate
• Methyl methanesulfonothioate
• (METHANESULFONYLSULFANYL)METHANE
• dimethyl thiosulfonate
• METHANESULFONIC ACID, THIO-, S-METHYL ESTER
• methylmethanethiosulfonate
• methyl methanethiolsulfate
• s-methyl methylthiosulfonate
• CHEBI:74357
• Methyl Methanethiosulfonate-13C
• NSC21545
• NSC-21545
• Methanethiosulfonic acid, S-methyl ester
• 55800-37-8
• 0906Z2356U
• S-Methyl thiomethanesulfonate
• CCRIS 7217
• EINECS 220-970-0
• NSC 21545
• s-methylmethanethiosulfonate
• BRN 1446059
• METHYL METHANETHIO-SULFONATE
• UNII-0906Z2356U
• MeSSO2Me
• MFCD00007565
• methyl methanethiol sulfonate
• methyl methanethiol-sulfonate
• methylsulfonylsulfanyl-methane
• s-methyl methanethionsulfonate
• 4-04-00-00031 (Beilstein Handbook Reference)
• SCHEMBL136797
• CHEMBL1236925
• DTXSID8062739
• S-Methyl methanethiosulfonate, 97%
• AKOS006221195
• CS-W004461
• METHYL METHANETHIOSULFONATE, S-
• METHYL METHANETHIOSULPHONATE, S-
• MS-20744
• PD195134
• A5499
• AM20080910
• FT-0600785
• FT-0671958
• FT-0671959
• M1382
• EN300-132006
• H10854
• S-Methyl methanethiosulfonate, analytical standard
• J-017549
• InChI=1/C2H6O2S2/c1-5-6(2,3)4/h1-2H
• Q27144634
• S-Methyl methanethiosulfonate, purum, >=98.0% (GC)
• Methyl methanethiolsulfonate;S-Methyl methanethiolsulfonate

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9540	95.40%
Caco-2	+	0.4897	48.97%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Mitochondria	0.4666	46.66%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9745	97.45%
OATP1B3 inhibitior	+	0.9478	94.78%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9354	93.54%
P-glycoprotein inhibitior	-	0.9855	98.55%
P-glycoprotein substrate	-	0.9922	99.22%
CYP3A4 substrate	-	0.7552	75.52%
CYP2C9 substrate	-	0.8151	81.51%
CYP2D6 substrate	-	0.8042	80.42%
CYP3A4 inhibition	-	0.9736	97.36%
CYP2C9 inhibition	-	0.6895	68.95%
CYP2C19 inhibition	-	0.5749	57.49%
CYP2D6 inhibition	-	0.9160	91.60%
CYP1A2 inhibition	-	0.6677	66.77%
CYP2C8 inhibition	-	0.9952	99.52%
CYP inhibitory promiscuity	-	0.8706	87.06%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.6796	67.96%
Carcinogenicity (trinary)	Non-required	0.6630	66.30%
Eye corrosion	+	0.9443	94.43%
Eye irritation	+	0.8578	85.78%
Skin irritation	+	0.5984	59.84%
Skin corrosion	+	0.8625	86.25%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7441	74.41%
Micronuclear	+	0.8400	84.00%
Hepatotoxicity	+	0.8055	80.55%
skin sensitisation	+	0.6396	63.96%
Respiratory toxicity	-	0.8778	87.78%
Reproductive toxicity	-	0.6889	68.89%
Mitochondrial toxicity	-	0.6914	69.14%
Nephrotoxicity	+	0.8100	81.00%
Acute Oral Toxicity (c)	III	0.5746	57.46%
Estrogen receptor binding	-	0.8626	86.26%
Androgen receptor binding	-	0.9264	92.64%
Thyroid receptor binding	-	0.8171	81.71%
Glucocorticoid receptor binding	-	0.9383	93.83%
Aromatase binding	-	0.8843	88.43%
PPAR gamma	-	0.9264	92.64%
Honey bee toxicity	-	0.5438	54.38%
Biodegradation	+	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.6783	67.83%

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	83.72%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	82.99%	94.73%

Plants that contains it

• Brassica oleracea
• Scorodophloeus zenkeri

Cross-Links

• PubChem: 18064
• LOTUS: LTS0127946
• wikiData: Q27144634