2-(1,1-dioxothian-4-yl)ethanamine;hydrochloride

C7H16ClNO2S — CID 56828087

IUPAC2-(1,1-dioxothian-4-yl)ethanamine;hydrochloride
SMILESCl.NCCC1CCS(=O)(=O)CC1
InChIInChI=1S/C7H15NO2S.ClH/c8-4-1-7-2-5-11(9,10)6-3-7;/h7H,1-6,8H2;1H
InChIKeyBKYZAPVJDNRLAV-UHFFFAOYSA-N
MW213.73 g/mol
LogP0.58
Rot. Bonds2

About 2-(1,1-dioxothian-4-yl)ethanamine;hydrochloride

2-(1,1-dioxothian-4-yl)ethanamine;hydrochloride (PubChem CID 56828087) has the molecular formula C7H16ClNO2S and a molecular weight of 213.73 g/mol. Its IUPAC name is 2-(1,1-dioxothian-4-yl)ethanamine;hydrochloride.

Molecular Properties

Compound Name2-(1,1-dioxothian-4-yl)ethanamine;hydrochloride
PubChem CID56828087
Molecular FormulaC7H16ClNO2S
Molecular Weight213.73 g/mol
Exact Mass213.06
IUPAC Name2-(1,1-dioxothian-4-yl)ethanamine;hydrochloride
SMILESCl.NCCC1CCS(=O)(=O)CC1
InChIInChI=1S/C7H15NO2S.ClH/c8-4-1-7-2-5-11(9,10)6-3-7;/h7H,1-6,8H2;1H
InChIKeyBKYZAPVJDNRLAV-UHFFFAOYSA-N
XLogP0.58
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.73
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-chloroethyl)thiane 1,1-dioxide
CID 165442891
O-[1-(1,1-dioxothian-4-yl)-2-methylpropan-2-yl]hydroxylamine
CID 117104683
1-[2-(1,1-dioxothian-4-yl)ethyl]cyclopentan-1-amine
CID 115074188
4-(3-methylbutyl)thiane 1,1-dioxide
CID 155094619
N-[2-(1,1-dioxothian-4-yl)ethyl]-N-methylhydroxylamine
CID 105460988
2-cycloheptatriacontylethanamine
CID 70967764
2-cyclopropylethanamine;sulfuric acid
CID 160536384
1-[2-(1,1-dioxothian-4-yl)ethyl]cyclopentan-1-ol
CID 115073699
(1,1-dioxothiepan-4-yl)methylhydrazine
CID 84664356
4-[2-[(E)-prop-1-enoxy]ethyl]thiane 1,1-dioxide
CID 176604731
1-(3-aminopropyl)-3-[(1,1-dioxothian-4-yl)methyl]urea
CID 117234704
(3R)-1,1-dioxothiolan-3-amine;hydrochloride
CID 67041261

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothian-4-yl)ethanamine;hydrochloride?
The IUPAC name of 2-(1,1-dioxothian-4-yl)ethanamine;hydrochloride (CID 56828087) is 2-(1,1-dioxothian-4-yl)ethanamine;hydrochloride.
What is the SMILES notation for 2-(1,1-dioxothian-4-yl)ethanamine;hydrochloride?
The canonical SMILES for 2-(1,1-dioxothian-4-yl)ethanamine;hydrochloride is Cl.NCCC1CCS(=O)(=O)CC1.
What is the InChIKey of 2-(1,1-dioxothian-4-yl)ethanamine;hydrochloride?
The InChIKey is BKYZAPVJDNRLAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO2S.ClH/c8-4-1-7-2-5-11(9,10)6-3-7;/h7H,1-6,8H2;1H.
What are the key properties of 2-(1,1-dioxothian-4-yl)ethanamine;hydrochloride?
2-(1,1-dioxothian-4-yl)ethanamine;hydrochloride has a molecular weight of 213.73 g/mol, XLogP of 0.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothian-4-yl)ethanamine;hydrochloride is sourced from PubChem (CID 56828087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).