CAS
899359-63-8 Purity
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899359-63-8 Purity
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4-(2-Aminoethyl)thiomorpholine 1,1-dioxide
CAS
89937-52-0
Catalog Number
ACM89937520
Category
Other Products
Molecular Weight
178.25
Molecular Formula
C6H14N2O2S
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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
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
Xi
H-Bond Acceptor
4
H-Bond Donor
1
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 .
S36:Wear suitable protective clothing .
S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice .
WGK Germany
3
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 Ų.
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.
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