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

C7H11F2NO2S — CID 105464841

IUPAC2-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-2,2-difluoroethanamine
SMILESNCC(F)(F)C1=CCS(=O)(=O)CC1
InChIInChI=1S/C7H11F2NO2S/c8-7(9,5-10)6-1-3-13(11,12)4-2-6/h1H,2-5,10H2
InChIKeyQKSXZZHLJYOGKK-UHFFFAOYSA-N
MW211.23 g/mol
LogP0.33
Rot. Bonds2

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

2-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-2,2-difluoroethanamine (PubChem CID 105464841) has the molecular formula C7H11F2NO2S and a molecular weight of 211.23 g/mol. Its IUPAC name is 2-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-2,2-difluoroethanamine.

Molecular Properties

Compound Name2-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-2,2-difluoroethanamine
PubChem CID105464841
Molecular FormulaC7H11F2NO2S
Molecular Weight211.23 g/mol
Exact Mass211.05
IUPAC Name2-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-2,2-difluoroethanamine
SMILESNCC(F)(F)C1=CCS(=O)(=O)CC1
InChIInChI=1S/C7H11F2NO2S/c8-7(9,5-10)6-1-3-13(11,12)4-2-6/h1H,2-5,10H2
InChIKeyQKSXZZHLJYOGKK-UHFFFAOYSA-N
XLogP0.33
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.23
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)-2,2-difluoroethanamine?
The IUPAC name of 2-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-2,2-difluoroethanamine (CID 105464841) is 2-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-2,2-difluoroethanamine.
What is the SMILES notation for 2-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-2,2-difluoroethanamine?
The canonical SMILES for 2-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-2,2-difluoroethanamine is NCC(F)(F)C1=CCS(=O)(=O)CC1.
What is the InChIKey of 2-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-2,2-difluoroethanamine?
The InChIKey is QKSXZZHLJYOGKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F2NO2S/c8-7(9,5-10)6-1-3-13(11,12)4-2-6/h1H,2-5,10H2.
What are the key properties of 2-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-2,2-difluoroethanamine?
2-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-2,2-difluoroethanamine has a molecular weight of 211.23 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)-2,2-difluoroethanamine is sourced from PubChem (CID 105464841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).