1-[(4-Isothiocyanatophenyl)sulfonyl]piperidine

Base Information

• Chemical Name: 1-[(4-Isothiocyanatophenyl)sulfonyl]piperidine
• CAS No.: 7356-55-0
• Molecular Formula: C12H14N2O2S2
• Molecular Weight: 282.387
• Hs Code.: 2933399090
• European Community (EC) Number: 654-143-4
• NSC Number: 665316,68337
• DSSTox Substance ID: DTXSID50223762
• Nikkaji Number: J41.507C
• Mol file: 7356-55-0.mol

Synonyms:1-[(4-isothiocyanatophenyl)sulfonyl]piperidine;7356-55-0;1-(4-isothiocyanatophenyl)sulfonylpiperidine;Piperidine,1-[(4-isothiocyanatophenyl)sulfonyl]-;N-(4-Piperidinosulfonylphenyl)isothiocyanate;N-(4-Isothiocyanatobenzenesulfonyl)piperidine;ISOTHIOCYANIC ACID, (4-PIPERIDINOSULFONYL)PHENYL ESTER;NSC 68337;BRN 4939532;Isothiocyanic acid, (4-piperidinosulfonylphenyl) ester;1-(4-isothiocyanatobenzenesulfonyl)piperidine;NSC665316;1-(4-isothiocyanatophenylsulfonyl)piperidine;N-(4-Isothiocyanatophenylsulfonyl)piperidine;Piperidine, 1-((4-isothiocyanatophenyl)sulfonyl)-;Piperidine, 1-[(4-isothiocyanatophenyl)sulfonyl]-;1-((4-Isothiocyanatophenyl)sulfonyl)piperidine;WLN: T6NTJ ASWR DNCS;SCHEMBL2913521;DTXSID50223762;PMPSZAXEUCIVDC-UHFFFAOYSA-N;NSC68337;BBL017976;MFCD00023666;NSC-68337;STK502607;AKOS005171115;NSC-665316;BP-10982;LS-86440;VS-06629;4-(Piperidinosulfonyl)phenyl isothiocyanate;FT-0607074;1-(4-Isothiocyanato-benzenesulfonyl)-piperidine

Chemical Property of 1-[(4-Isothiocyanatophenyl)sulfonyl]piperidine

Chemical Property:

• Vapor Pressure: 4.22E-08mmHg at 25°C
• Melting Point: 126 °C
• Refractive Index: 1.639
• Boiling Point: 444.6 °C at 760 mmHg
• Flash Point: 222.7 °C
• PSA: 90.21000
• Density: 1.32 g/cm³
• LogP: 3.61420
• XLogP3: 3.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 282.04967004
• Heavy Atom Count: 18
• Complexity: 410

Purity/Quality:

99%, ^*data from raw suppliers

1-[(4-Isothiocyanatophenyl)sulfonyl]piperidine ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)N=C=S

Technology Process of 1-[(4-Isothiocyanatophenyl)sulfonyl]piperidine

There total 2 articles about 1-[(4-Isothiocyanatophenyl)sulfonyl]piperidine which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

thiophosgene (463-71-8) + 1-sulfanilyl-piperidine; hydrochloride (54950-78-6) → 1-(4-isothiocyanatobenzenesulfonyl)piperidine (7356-55-0)

Guidance literature:

With sodium hydrogencarbonate; In chloroform; for 0.5h;

DOI:10.1016/S0960-894X(01)00102-0

Reference yield:

4-(piperidin-1-ylsulfonyl)aniline (6336-68-1) + di-2-pyridyl thionocarbonate (96989-50-3) → 1-(4-isothiocyanatobenzenesulfonyl)piperidine (7356-55-0)

Guidance literature:

In dichloromethane; at 20 ℃; for 2h;

DOI:10.1016/j.bmcl.2012.04.107

Reference yield: 29.0%

5,6-dihydro-<6H>-cyclopenta--thiophene-4-one (5650-51-1) + 1-(4-isothiocyanatobenzenesulfonyl)piperidine (7356-55-0) → (4,7-dihydro-1-thia-4,5-diazacyclopenta[a]pentalen-6-yl)[4-(piperidine-1-sulfonyl)phenyl]amine (1469857-65-5)

Guidance literature:

5,6-dihydro-<6H>-cyclopenta--thiophene-4-one; 1-(4-isothiocyanatobenzenesulfonyl)piperidine; With lithium hexamethyldisilazane; In tetrahydrofuran; at 20 ℃; for 8h;

With hydrazine hydrate; acetic acid; In tetrahydrofuran; for 24h; Reflux;

upstream raw materials:

thiophosgene

1-sulfanilyl-piperidine; hydrochloride

4-(piperidin-1-ylsulfonyl)aniline

di-2-pyridyl thionocarbonate

Downstream raw materials:

1-[4-(4-methylene-3-thia-1-aza-spiro[4.5]dec-1-en-2-ylamino)-benzenesulfonyl]-piperidine

[4-(piperidine-1-sulfonyl)-phenyl]-thiourea

1-[(3,5-dimethyl-pyrazol-1-yl)-imino-methyl]-3-[4-(piperidine-1-sulfonyl)-phenyl]-thiourea

N³-[4-(piperidine-1-sulfonyl)-phenyl]-1H-[1,2,4]triazole-3,5-diamine

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