2-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)propan-1-amine

C8H15NO2S — CID 105443926

IUPAC2-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)propan-1-amine
SMILESCC(CN)C1=CCS(=O)(=O)CC1
InChIInChI=1S/C8H15NO2S/c1-7(6-9)8-2-4-12(10,11)5-3-8/h2,7H,3-6,9H2,1H3
InChIKeyOQWUTKXKPWLWBI-UHFFFAOYSA-N
MW189.28 g/mol
LogP0.33
Rot. Bonds2

About 2-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)propan-1-amine

2-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)propan-1-amine (PubChem CID 105443926) has the molecular formula C8H15NO2S and a molecular weight of 189.28 g/mol. Its IUPAC name is 2-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)propan-1-amine.

Molecular Properties

Compound Name2-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)propan-1-amine
PubChem CID105443926
Molecular FormulaC8H15NO2S
Molecular Weight189.28 g/mol
Exact Mass189.08
IUPAC Name2-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)propan-1-amine
SMILESCC(CN)C1=CCS(=O)(=O)CC1
InChIInChI=1S/C8H15NO2S/c1-7(6-9)8-2-4-12(10,11)5-3-8/h2,7H,3-6,9H2,1H3
InChIKeyOQWUTKXKPWLWBI-UHFFFAOYSA-N
XLogP0.33
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.28
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)propan-1-amine?
The IUPAC name of 2-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)propan-1-amine (CID 105443926) is 2-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)propan-1-amine.
What is the SMILES notation for 2-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)propan-1-amine?
The canonical SMILES for 2-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)propan-1-amine is CC(CN)C1=CCS(=O)(=O)CC1.
What is the InChIKey of 2-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)propan-1-amine?
The InChIKey is OQWUTKXKPWLWBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2S/c1-7(6-9)8-2-4-12(10,11)5-3-8/h2,7H,3-6,9H2,1H3.
What are the key properties of 2-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)propan-1-amine?
2-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)propan-1-amine has a molecular weight of 189.28 g/mol, XLogP of 0.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)propan-1-amine is sourced from PubChem (CID 105443926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).