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[ CAS No. 7774-74-5 ] {[proInfo.proName]}

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Chemical Structure| 7774-74-5
Chemical Structure| 7774-74-5
Structure of 7774-74-5 * Storage: {[proInfo.prStorage]}

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Product Citations

Product Citations

Markwitz, Martyna ; Labrzycki, Klaudiusz ; Azcune, Laura , et al. DOI: PubMed ID:

Abstract: A metal-free dehydrative thioetherification method has been reported, enabling the conversion of various alcs. and thiols into thioethers. By employing triflic acid as a catalyst or utilizing a recyclable NAFION superacid catalyst, these methods significantly improve the efficiency and practicality of sulfide preparation

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Product Details of [ 7774-74-5 ]

CAS No. :7774-74-5 MDL No. :MFCD00051666
Formula : C4H4S2 Boiling Point : -
Linear Structure Formula :- InChI Key :SWEDAZLCYJDAGW-UHFFFAOYSA-N
M.W : 116.20 Pubchem ID :522674
Synonyms :

Calculated chemistry of [ 7774-74-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 6
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 31.57
TPSA : 67.04 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.55 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.75
Log Po/w (XLOGP3) : 2.06
Log Po/w (WLOGP) : 2.04
Log Po/w (MLOGP) : 1.39
Log Po/w (SILICOS-IT) : 3.0
Consensus Log Po/w : 2.05

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.47
Solubility : 0.389 mg/ml ; 0.00335 mol/l
Class : Soluble
Log S (Ali) : -3.1
Solubility : 0.093 mg/ml ; 0.0008 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.72
Solubility : 2.2 mg/ml ; 0.019 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.02

Safety of [ 7774-74-5 ]

Signal Word:Danger Class:9
Precautionary Statements:P210-P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P310-P332+P313-P362-P370+P378-P403+P233-P403+P235-P405-P501 UN#:3334
Hazard Statements:H315-H318-H335-H227 Packing Group:
GHS Pictogram:
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