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

C7H12FNO2S — CID 105446955

IUPAC1-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-1-fluoroethanamine
SMILESCC(N)(F)C1=CCS(=O)(=O)CC1
InChIInChI=1S/C7H12FNO2S/c1-7(8,9)6-2-4-12(10,11)5-3-6/h2H,3-5,9H2,1H3
InChIKeyGJZRGQKFZSUMKD-UHFFFAOYSA-N
MW193.24 g/mol
LogP0.38
Rot. Bonds1

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

1-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-1-fluoroethanamine (PubChem CID 105446955) has the molecular formula C7H12FNO2S and a molecular weight of 193.24 g/mol. Its IUPAC name is 1-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-1-fluoroethanamine.

Molecular Properties

Compound Name1-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-1-fluoroethanamine
PubChem CID105446955
Molecular FormulaC7H12FNO2S
Molecular Weight193.24 g/mol
Exact Mass193.06
IUPAC Name1-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-1-fluoroethanamine
SMILESCC(N)(F)C1=CCS(=O)(=O)CC1
InChIInChI=1S/C7H12FNO2S/c1-7(8,9)6-2-4-12(10,11)5-3-6/h2H,3-5,9H2,1H3
InChIKeyGJZRGQKFZSUMKD-UHFFFAOYSA-N
XLogP0.38
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.24
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-1-fluoroethanamine?
The IUPAC name of 1-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-1-fluoroethanamine (CID 105446955) is 1-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-1-fluoroethanamine.
What is the SMILES notation for 1-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-1-fluoroethanamine?
The canonical SMILES for 1-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-1-fluoroethanamine is CC(N)(F)C1=CCS(=O)(=O)CC1.
What is the InChIKey of 1-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-1-fluoroethanamine?
The InChIKey is GJZRGQKFZSUMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12FNO2S/c1-7(8,9)6-2-4-12(10,11)5-3-6/h2H,3-5,9H2,1H3.
What are the key properties of 1-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-1-fluoroethanamine?
1-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-1-fluoroethanamine has a molecular weight of 193.24 g/mol, XLogP of 0.38, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-1-fluoroethanamine is sourced from PubChem (CID 105446955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).