3-(1,1-dioxothiazinan-2-yl)-N-ethylpropan-1-amine

C9H20N2O2S — CID 116816769

IUPAC3-(1,1-dioxothiazinan-2-yl)-N-ethylpropan-1-amine
SMILESCCNCCCN1CCCCS1(=O)=O
InChIInChI=1S/C9H20N2O2S/c1-2-10-6-5-8-11-7-3-4-9-14(11,12)13/h10H,2-9H2,1H3
InChIKeyAGPVCVGCAYPRLX-UHFFFAOYSA-N
MW220.34 g/mol
LogP0.41
Rot. Bonds5

About 3-(1,1-dioxothiazinan-2-yl)-N-ethylpropan-1-amine

3-(1,1-dioxothiazinan-2-yl)-N-ethylpropan-1-amine (PubChem CID 116816769) has the molecular formula C9H20N2O2S and a molecular weight of 220.34 g/mol. Its IUPAC name is 3-(1,1-dioxothiazinan-2-yl)-N-ethylpropan-1-amine.

Molecular Properties

Compound Name3-(1,1-dioxothiazinan-2-yl)-N-ethylpropan-1-amine
PubChem CID116816769
Molecular FormulaC9H20N2O2S
Molecular Weight220.34 g/mol
Exact Mass220.12
IUPAC Name3-(1,1-dioxothiazinan-2-yl)-N-ethylpropan-1-amine
SMILESCCNCCCN1CCCCS1(=O)=O
InChIInChI=1S/C9H20N2O2S/c1-2-10-6-5-8-11-7-3-4-9-14(11,12)13/h10H,2-9H2,1H3
InChIKeyAGPVCVGCAYPRLX-UHFFFAOYSA-N
XLogP0.41
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.34
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxothiazinan-2-yl)-N-ethylpropan-1-amine?
The IUPAC name of 3-(1,1-dioxothiazinan-2-yl)-N-ethylpropan-1-amine (CID 116816769) is 3-(1,1-dioxothiazinan-2-yl)-N-ethylpropan-1-amine.
What is the SMILES notation for 3-(1,1-dioxothiazinan-2-yl)-N-ethylpropan-1-amine?
The canonical SMILES for 3-(1,1-dioxothiazinan-2-yl)-N-ethylpropan-1-amine is CCNCCCN1CCCCS1(=O)=O.
What is the InChIKey of 3-(1,1-dioxothiazinan-2-yl)-N-ethylpropan-1-amine?
The InChIKey is AGPVCVGCAYPRLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2O2S/c1-2-10-6-5-8-11-7-3-4-9-14(11,12)13/h10H,2-9H2,1H3.
What are the key properties of 3-(1,1-dioxothiazinan-2-yl)-N-ethylpropan-1-amine?
3-(1,1-dioxothiazinan-2-yl)-N-ethylpropan-1-amine has a molecular weight of 220.34 g/mol, XLogP of 0.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxothiazinan-2-yl)-N-ethylpropan-1-amine is sourced from PubChem (CID 116816769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).