1-[4-(4-fluorophenyl)-1,3-dithietan-2-ylidene]piperidin-1-ium

C13H15FNS2+ — CID 135060405

IUPAC1-[4-(4-fluorophenyl)-1,3-dithietan-2-ylidene]piperidin-1-ium
SMILESFc1ccc(C2SC(=[N+]3CCCCC3)S2)cc1
InChIInChI=1S/C13H15FNS2/c14-11-6-4-10(5-7-11)12-16-13(17-12)15-8-2-1-3-9-15/h4-7,12H,1-3,8-9H2/q+1
InChIKeyJCDANYNFBWTCAT-UHFFFAOYSA-N
MW268.40 g/mol
LogP3.86
Rot. Bonds1

About 1-[4-(4-fluorophenyl)-1,3-dithietan-2-ylidene]piperidin-1-ium

1-[4-(4-fluorophenyl)-1,3-dithietan-2-ylidene]piperidin-1-ium (PubChem CID 135060405) has the molecular formula C13H15FNS2+ and a molecular weight of 268.40 g/mol. Its IUPAC name is 1-[4-(4-fluorophenyl)-1,3-dithietan-2-ylidene]piperidin-1-ium.

Molecular Properties

Compound Name1-[4-(4-fluorophenyl)-1,3-dithietan-2-ylidene]piperidin-1-ium
PubChem CID135060405
Molecular FormulaC13H15FNS2+
Molecular Weight268.40 g/mol
Exact Mass268.06
IUPAC Name1-[4-(4-fluorophenyl)-1,3-dithietan-2-ylidene]piperidin-1-ium
SMILESFc1ccc(C2SC(=[N+]3CCCCC3)S2)cc1
InChIInChI=1S/C13H15FNS2/c14-11-6-4-10(5-7-11)12-16-13(17-12)15-8-2-1-3-9-15/h4-7,12H,1-3,8-9H2/q+1
InChIKeyJCDANYNFBWTCAT-UHFFFAOYSA-N
XLogP3.86
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluorophenyl)-1,3-dithietan-2-ylidene]piperidin-1-ium?
The IUPAC name of 1-[4-(4-fluorophenyl)-1,3-dithietan-2-ylidene]piperidin-1-ium (CID 135060405) is 1-[4-(4-fluorophenyl)-1,3-dithietan-2-ylidene]piperidin-1-ium.
What is the SMILES notation for 1-[4-(4-fluorophenyl)-1,3-dithietan-2-ylidene]piperidin-1-ium?
The canonical SMILES for 1-[4-(4-fluorophenyl)-1,3-dithietan-2-ylidene]piperidin-1-ium is Fc1ccc(C2SC(=[N+]3CCCCC3)S2)cc1.
What is the InChIKey of 1-[4-(4-fluorophenyl)-1,3-dithietan-2-ylidene]piperidin-1-ium?
The InChIKey is JCDANYNFBWTCAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FNS2/c14-11-6-4-10(5-7-11)12-16-13(17-12)15-8-2-1-3-9-15/h4-7,12H,1-3,8-9H2/q+1.
What are the key properties of 1-[4-(4-fluorophenyl)-1,3-dithietan-2-ylidene]piperidin-1-ium?
1-[4-(4-fluorophenyl)-1,3-dithietan-2-ylidene]piperidin-1-ium has a molecular weight of 268.40 g/mol, XLogP of 3.86, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluorophenyl)-1,3-dithietan-2-ylidene]piperidin-1-ium is sourced from PubChem (CID 135060405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).