2-(1,1-dioxothietan-3-yl)ethanamine;hydrochloride

C5H12ClNO2S — CID 75525617

IUPAC2-(1,1-dioxothietan-3-yl)ethanamine;hydrochloride
SMILESCl.NCCC1CS(=O)(=O)C1
InChIInChI=1S/C5H11NO2S.ClH/c6-2-1-5-3-9(7,8)4-5;/h5H,1-4,6H2;1H
InChIKeyNFKKYPVKQYFIMN-UHFFFAOYSA-N
MW185.68 g/mol
LogP-0.20
Rot. Bonds2

About 2-(1,1-dioxothietan-3-yl)ethanamine;hydrochloride

2-(1,1-dioxothietan-3-yl)ethanamine;hydrochloride (PubChem CID 75525617) has the molecular formula C5H12ClNO2S and a molecular weight of 185.68 g/mol. Its IUPAC name is 2-(1,1-dioxothietan-3-yl)ethanamine;hydrochloride.

Molecular Properties

Compound Name2-(1,1-dioxothietan-3-yl)ethanamine;hydrochloride
PubChem CID75525617
Molecular FormulaC5H12ClNO2S
Molecular Weight185.68 g/mol
Exact Mass185.03
IUPAC Name2-(1,1-dioxothietan-3-yl)ethanamine;hydrochloride
SMILESCl.NCCC1CS(=O)(=O)C1
InChIInChI=1S/C5H11NO2S.ClH/c6-2-1-5-3-9(7,8)4-5;/h5H,1-4,6H2;1H
InChIKeyNFKKYPVKQYFIMN-UHFFFAOYSA-N
XLogP-0.20
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.68
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothietan-3-yl)ethanamine;hydrochloride?
The IUPAC name of 2-(1,1-dioxothietan-3-yl)ethanamine;hydrochloride (CID 75525617) is 2-(1,1-dioxothietan-3-yl)ethanamine;hydrochloride.
What is the SMILES notation for 2-(1,1-dioxothietan-3-yl)ethanamine;hydrochloride?
The canonical SMILES for 2-(1,1-dioxothietan-3-yl)ethanamine;hydrochloride is Cl.NCCC1CS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothietan-3-yl)ethanamine;hydrochloride?
The InChIKey is NFKKYPVKQYFIMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO2S.ClH/c6-2-1-5-3-9(7,8)4-5;/h5H,1-4,6H2;1H.
What are the key properties of 2-(1,1-dioxothietan-3-yl)ethanamine;hydrochloride?
2-(1,1-dioxothietan-3-yl)ethanamine;hydrochloride has a molecular weight of 185.68 g/mol, XLogP of -0.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothietan-3-yl)ethanamine;hydrochloride is sourced from PubChem (CID 75525617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).