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[ CAS No. 100-32-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 100-32-3
Chemical Structure| 100-32-3
Structure of 100-32-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 100-32-3 ]

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Product Citations

Product Citations

Robert Kaw?cki ; DOI: PubMed ID:

Abstract: N-Sulfenylimines (sulfenimines, thiooximes, N-alkylidenesulfenamides) were efficiently synthesized through the reaction of primary amines and disulfides with NBS or bromine. This reaction can be carried out in an open flask at room temperature without the need for any transition-metal-containing additives. The use of thiols instead of disulfides gave similar results. A wide range of amines were reacted with aryl and alkyldisulfides, resulting in the formation of sulfenimines in a yield of 44–99%.

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Product Details of [ 100-32-3 ]

CAS No. :100-32-3 MDL No. :MFCD00003573
Formula : C12H8N2O4S2 Boiling Point : -
Linear Structure Formula :O2NC6H4S2C6H4NO2 InChI Key :KWGZRLZJBLEVFZ-UHFFFAOYSA-N
M.W : 308.33 Pubchem ID :7496
Synonyms :

Calculated chemistry of [ 100-32-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 5
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 82.24
TPSA : 142.24 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.57 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.14
Log Po/w (XLOGP3) : 3.68
Log Po/w (WLOGP) : 4.3
Log Po/w (MLOGP) : 2.8
Log Po/w (SILICOS-IT) : -0.68
Consensus Log Po/w : 2.45

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -4.18
Solubility : 0.0202 mg/ml ; 0.0000655 mol/l
Class : Moderately soluble
Log S (Ali) : -6.36
Solubility : 0.000136 mg/ml ; 0.00000044 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -3.88
Solubility : 0.0406 mg/ml ; 0.000132 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.62

Safety of [ 100-32-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P201-P202-P261-P264-P270-P271-P280-P301+P312+P330-P302+P352+P312-P304+P340+P312-P308+P313-P405-P501 UN#:N/A
Hazard Statements:H302+H312+H332-H351 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 100-32-3 ]

* 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.

  • Downstream synthetic route of [ 100-32-3 ]

[ 100-32-3 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 422-64-0 ]
  • [ 100-32-3 ]
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