Purity | Size | Price | VIP Price | USA Stock *0-1 Day | Global Stock *5-7 Days | Quantity | |||||
{[ item.p_purity ]} | {[ item.pr_size ]} |
{[ getRatePrice(item.pr_usd, 1,1) ]} {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]} |
{[ getRatePrice(item.pr_usd, 1,1) ]} | Inquiry {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]} {[ getRatePrice(item.pr_usd,1,item.mem_rate) ]} | {[ item.pr_usastock ]} | Inquiry - | {[ item.pr_chinastock ]} | Inquiry - |
* Storage: {[proInfo.prStorage]}
CAS No. : | 6948-34-1 | MDL No. : | MFCD00089270 |
Formula : | C10H10OS | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | BYWVVMGBFKFYMY-UHFFFAOYSA-N |
M.W : | 178.25 | Pubchem ID : | 81380 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.3 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 51.21 |
TPSA : | 42.37 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.77 cm/s |
Log Po/w (iLOGP) : | 2.14 |
Log Po/w (XLOGP3) : | 2.28 |
Log Po/w (WLOGP) : | 2.67 |
Log Po/w (MLOGP) : | 2.28 |
Log Po/w (SILICOS-IT) : | 3.45 |
Consensus Log Po/w : | 2.56 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.75 |
Solubility : | 0.316 mg/ml ; 0.00177 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.81 |
Solubility : | 0.278 mg/ml ; 0.00156 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.61 |
Solubility : | 0.0436 mg/ml ; 0.000244 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.42 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H319 | Packing Group: | N/A |
GHS Pictogram: |
* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
93% | at 20℃; for 12 h; | 20g (0.1mol) 3-(4-methylphenylthio)-propionic acid wasdissolved in 70 ml concentrated sulfuric acid in 1000mlbeaker, kept at room temperature for 12h and then placed inthe ice water bath for dissociation. Tremendous yellow solidprecipitation was obtained, and filtrated. Filter cake wasrinsed by 5percent sodium bicarbonate solution and water till neutral.The resultant crude produce was recrystallized with 50percentethanol, and 16.88g light yellow solid 6-methylthiochroman-4-one was obtained. The yield was 93percent |
[ 1531-77-7 ]
6,11-Dihydrodibenzo[b,e]thiepin-11-one
Similarity: 0.84
[ 1778-09-2 ]
1-(4-(Methylthio)phenyl)ethanone
Similarity: 0.81
[ 13414-95-4 ]
6,7-Dihydro-4-benzo[b]thiophenone
Similarity: 0.79
[ 5650-51-1 ]
5,6-Dihydro-4H-cyclopenta[b]thiophen-4-one
Similarity: 0.79
[ 1531-77-7 ]
6,11-Dihydrodibenzo[b,e]thiepin-11-one
Similarity: 0.84
[ 13414-95-4 ]
6,7-Dihydro-4-benzo[b]thiophenone
Similarity: 0.79
[ 5650-51-1 ]
5,6-Dihydro-4H-cyclopenta[b]thiophen-4-one
Similarity: 0.79
[ 118292-06-1 ]
6-Ethynyl-4,4-dimethylthiochroman
Similarity: 0.65