2,2-Bis(methylthio)propane
| Internal ID | 548b4a43-94dc-4c3b-8386-1ea1f701e755 |
| Taxonomy | Organosulfur compounds > Thioacetals > Dithioacetals > Dithioketals |
| IUPAC Name | 2,2-bis(methylsulfanyl)propane |
| SMILES (Canonical) | CC(C)(SC)SC |
| SMILES (Isomeric) | CC(C)(SC)SC |
| InChI | InChI=1S/C5H12S2/c1-5(2,6-3)7-4/h1-4H3 |
| InChI Key | BBYNYNMPOUQKKS-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C5H12S2 |
| Molecular Weight | 136.30 g/mol |
| Exact Mass | 136.03804273 g/mol |
| Topological Polar Surface Area (TPSA) | 50.60 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 2.45 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| 2,2-Bis(methylthio)propane |
| 3,3-dimethyl-2,4-dithiapentane |
| 2,2-Bis(methylsulfanyl)propane |
| RefChem:80948 |
| 478-900-1 |
| 6156-18-9 |
| BBYNYNMPOUQKKS-UHFFFAOYSA-N |
| EC 478-900-1 |
| SCHEMBL209813 |
| DTXSID10977138 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9713 | 97.13% |
| Caco-2 | + | 0.6648 | 66.48% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Lysosomes | 0.5103 | 51.03% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9714 | 97.14% |
| OATP1B3 inhibitior | + | 0.9573 | 95.73% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9321 | 93.21% |
| P-glycoprotein inhibitior | - | 0.9771 | 97.71% |
| P-glycoprotein substrate | - | 0.9778 | 97.78% |
| CYP3A4 substrate | - | 0.7511 | 75.11% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8037 | 80.37% |
| CYP3A4 inhibition | - | 0.9713 | 97.13% |
| CYP2C9 inhibition | - | 0.8645 | 86.45% |
| CYP2C19 inhibition | - | 0.8999 | 89.99% |
| CYP2D6 inhibition | - | 0.9466 | 94.66% |
| CYP1A2 inhibition | - | 0.8779 | 87.79% |
| CYP2C8 inhibition | - | 0.9883 | 98.83% |
| CYP inhibitory promiscuity | - | 0.8447 | 84.47% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.5383 | 53.83% |
| Carcinogenicity (trinary) | Non-required | 0.5385 | 53.85% |
| Eye corrosion | + | 0.9473 | 94.73% |
| Eye irritation | + | 0.9480 | 94.80% |
| Skin irritation | + | 0.8012 | 80.12% |
| Skin corrosion | - | 0.9507 | 95.07% |
| Ames mutagenesis | - | 0.8900 | 89.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7484 | 74.84% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | + | 0.6625 | 66.25% |
| skin sensitisation | + | 0.8921 | 89.21% |
| Respiratory toxicity | - | 0.8000 | 80.00% |
| Reproductive toxicity | - | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.5766 | 57.66% |
| Nephrotoxicity | + | 0.6963 | 69.63% |
| Acute Oral Toxicity (c) | III | 0.6535 | 65.35% |
| Estrogen receptor binding | - | 0.8608 | 86.08% |
| Androgen receptor binding | - | 0.9394 | 93.94% |
| Thyroid receptor binding | - | 0.8605 | 86.05% |
| Glucocorticoid receptor binding | - | 0.9400 | 94.00% |
| Aromatase binding | - | 0.8832 | 88.32% |
| PPAR gamma | - | 0.8813 | 88.13% |
| Honey bee toxicity | - | 0.7690 | 76.90% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.6710 | 67.10% |
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