1-[1-(4-fluorophenyl)but-3-enyl]thiomorpholin-1-ium

C14H19FNS+ — CID 145478230

IUPAC1-[1-(4-fluorophenyl)but-3-enyl]thiomorpholin-1-ium
SMILESC=CCC(c1ccc(F)cc1)[S+]1CCNCC1
InChIInChI=1S/C14H19FNS/c1-2-3-14(17-10-8-16-9-11-17)12-4-6-13(15)7-5-12/h2,4-7,14,16H,1,3,8-11H2/q+1
InChIKeyNNGLUEVBRVODIL-UHFFFAOYSA-N
MW252.38 g/mol
LogP2.66
Rot. Bonds4

About 1-[1-(4-fluorophenyl)but-3-enyl]thiomorpholin-1-ium

1-[1-(4-fluorophenyl)but-3-enyl]thiomorpholin-1-ium (PubChem CID 145478230) has the molecular formula C14H19FNS+ and a molecular weight of 252.38 g/mol. Its IUPAC name is 1-[1-(4-fluorophenyl)but-3-enyl]thiomorpholin-1-ium.

Molecular Properties

Compound Name1-[1-(4-fluorophenyl)but-3-enyl]thiomorpholin-1-ium
PubChem CID145478230
Molecular FormulaC14H19FNS+
Molecular Weight252.38 g/mol
Exact Mass252.12
IUPAC Name1-[1-(4-fluorophenyl)but-3-enyl]thiomorpholin-1-ium
SMILESC=CCC(c1ccc(F)cc1)[S+]1CCNCC1
InChIInChI=1S/C14H19FNS/c1-2-3-14(17-10-8-16-9-11-17)12-4-6-13(15)7-5-12/h2,4-7,14,16H,1,3,8-11H2/q+1
InChIKeyNNGLUEVBRVODIL-UHFFFAOYSA-N
XLogP2.66
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-fluorophenyl)but-3-enyl]thiomorpholin-1-ium?
The IUPAC name of 1-[1-(4-fluorophenyl)but-3-enyl]thiomorpholin-1-ium (CID 145478230) is 1-[1-(4-fluorophenyl)but-3-enyl]thiomorpholin-1-ium.
What is the SMILES notation for 1-[1-(4-fluorophenyl)but-3-enyl]thiomorpholin-1-ium?
The canonical SMILES for 1-[1-(4-fluorophenyl)but-3-enyl]thiomorpholin-1-ium is C=CCC(c1ccc(F)cc1)[S+]1CCNCC1.
What is the InChIKey of 1-[1-(4-fluorophenyl)but-3-enyl]thiomorpholin-1-ium?
The InChIKey is NNGLUEVBRVODIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FNS/c1-2-3-14(17-10-8-16-9-11-17)12-4-6-13(15)7-5-12/h2,4-7,14,16H,1,3,8-11H2/q+1.
What are the key properties of 1-[1-(4-fluorophenyl)but-3-enyl]thiomorpholin-1-ium?
1-[1-(4-fluorophenyl)but-3-enyl]thiomorpholin-1-ium has a molecular weight of 252.38 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-fluorophenyl)but-3-enyl]thiomorpholin-1-ium is sourced from PubChem (CID 145478230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).