4-(2-Aminoethyl)thiomorpholine 1,1-dioxide

CAS

89937-52-0

Catalog Number

ACM89937520

Category

Other Products

Molecular Weight

178.25

Molecular Formula

C₆H₁₄N₂O₂S

MSDS COA Spec Sheet

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Specification

Synonyms

89937-52-0, 4-(2-Aminoethyl)thiomorpholine 1,1-Dioxide, 2-(1,1-Dioxothiomorpholino)ethylamine, AG-H-67593, 2-(1,1-dioxidothiomorpholin-4-yl)ethanamine, ACMC-209r3q, SureCN479863, 2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanamine, AC1MC335, AC1Q54L8, CTK3J7028, MolPort-005-312-490, ANW-39396, AKOS009303261, MCULE-6125698019, AK-81800, KB-33703, FT-0642149, EN300-37179, I09-1920

IUPAC Name

2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanamine

Canonical SMILES

C1CS(=O)(=O)CCN1CCN

InChI Key

NICIHZYGEQHDPN-UHFFFAOYSA-N

Boiling Point

372ºC at 760 mmHg

Melting Point

92ºC

Flash Point

178.8ºC

Density

1.226 g/cm³

Exact Mass

178.07800

Hazard Statements

H-Bond Acceptor

H-Bond Donor

Safety Description

S24/25:Avoid contact with skin and eyes .
S36:Wear suitable protective clothing .
S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice .

WGK Germany

What is the molecular formula of the compound with PubChem CID 2760618?

The molecular formula is C6H14N2O2S.

What is the molecular weight of the compound?

The molecular weight is 178.26 g/mol.

Can you provide the IUPAC Name of the compound?

The IUPAC Name is 2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanamine.

What is the InChIKey of the compound?

The InChIKey is NICIHZYGEQHDPN-UHFFFAOYSA-N.

How many hydrogen bond donor counts are present in the compound?

There is 1 hydrogen bond donor count.

What is the XLogP3-AA value of the compound?

The XLogP3-AA value is -1.5.

How many hydrogen bond acceptor counts are present in the compound?

There are 4 hydrogen bond acceptor counts.

What is the exact mass of the compound?

The exact mass is 178.07759887 g/mol.

Is the compound canonicalized?

Yes, the compound is canonicalized.

What is the topological polar surface area of the compound?

The topological polar surface area is 71.8 Å².

Downstream Synthesis Route 1

89937-52-0
956035-15-7

173337-84-3

Reference: [1]Göschke, Richard; Stutz, Stefan; Rasetti, Vittorio; Cohen, Nissim-Claude; Rahuel, Joseph; Rigollier, Pascal; Baum, Hans-Peter; Forgiarini, Peter; Schnell, Christian R.; Wagner, Trixie; Gruetter, Markus G.; Fuhrer, Walter; Schilling, Walter; Cumin, Frédéric; Wood, Jeanette M.; Maibaum, Jürgen
[Journal of Medicinal Chemistry, 2007, vol. 50, # 20, p. 4818 - 4831]

* For details of the synthesis route, please refer to the original source to ensure accuracy.