1-(4-phenyl-1,3-dithietan-2-ylidene)piperidin-1-ium

C13H16NS2+ — CID 135059971

IUPAC1-(4-phenyl-1,3-dithietan-2-ylidene)piperidin-1-ium
SMILESc1ccc(C2SC(=[N+]3CCCCC3)S2)cc1
InChIInChI=1S/C13H16NS2/c1-3-7-11(8-4-1)12-15-13(16-12)14-9-5-2-6-10-14/h1,3-4,7-8,12H,2,5-6,9-10H2/q+1
InChIKeyKWLSXCGKVOFVND-UHFFFAOYSA-N
MW250.41 g/mol
LogP3.72
Rot. Bonds1

About 1-(4-phenyl-1,3-dithietan-2-ylidene)piperidin-1-ium

1-(4-phenyl-1,3-dithietan-2-ylidene)piperidin-1-ium (PubChem CID 135059971) has the molecular formula C13H16NS2+ and a molecular weight of 250.41 g/mol. Its IUPAC name is 1-(4-phenyl-1,3-dithietan-2-ylidene)piperidin-1-ium.

Molecular Properties

Compound Name1-(4-phenyl-1,3-dithietan-2-ylidene)piperidin-1-ium
PubChem CID135059971
Molecular FormulaC13H16NS2+
Molecular Weight250.41 g/mol
Exact Mass250.07
IUPAC Name1-(4-phenyl-1,3-dithietan-2-ylidene)piperidin-1-ium
SMILESc1ccc(C2SC(=[N+]3CCCCC3)S2)cc1
InChIInChI=1S/C13H16NS2/c1-3-7-11(8-4-1)12-15-13(16-12)14-9-5-2-6-10-14/h1,3-4,7-8,12H,2,5-6,9-10H2/q+1
InChIKeyKWLSXCGKVOFVND-UHFFFAOYSA-N
XLogP3.72
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.41
LogP ≤ 53.72
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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Related Compounds

5-(1,3-dithian-2-yl)-N-methyl-N-(3-phenylpropyl)pent-2-yn-1-amine
CID 14652292
5-(1,3-dithian-2-yl)-N-methyl-N-(4-phenylbutyl)pent-2-yn-1-amine
CID 14652340
Benzyl piperidine-1-carbodithioate
CID 15668009
Piperidine, 1-((2-phenyl-1,3-dithiolan-2-yl)methyl)-, hydrochloride
CID 11971446
4-Benzyl-1-[(2,2-dimethyl-1,3-dithiolan-4-yl)methyl]piperidine
CID 156014888
2-(Diethylamino)-4-phenyl-1,3-dithiol-1-ium
CID 911691
S-(4-Methylbenzyl) piperidinedithiocarbamate
CID 46197118
1-(4-Phenyl-1,3-dithiol-2-yl)piperidine
CID 325089
1-[4-(4-Fluorophenyl)-1,3-dithietan-2-ylidene]piperidin-1-ium
CID 135060405
1-[4-(4-Fluorophenyl)-1,3-dithietan-2-ylidene]pyrrolidin-1-ium
CID 135077919
(-)-cis-3,4-Dimethyl-2-phenyltetrahydro-1,4-thiazine
CID 559069
2-[1-[2-(4-Fluorophenyl)ethyl]piperidin-4-yl]sulfanyl-4,5-dihydro-1,3-thiazole
CID 69965904

Frequently Asked Questions

What is the IUPAC name of 1-(4-phenyl-1,3-dithietan-2-ylidene)piperidin-1-ium?
The IUPAC name of 1-(4-phenyl-1,3-dithietan-2-ylidene)piperidin-1-ium (CID 135059971) is 1-(4-phenyl-1,3-dithietan-2-ylidene)piperidin-1-ium.
What is the SMILES notation for 1-(4-phenyl-1,3-dithietan-2-ylidene)piperidin-1-ium?
The canonical SMILES for 1-(4-phenyl-1,3-dithietan-2-ylidene)piperidin-1-ium is c1ccc(C2SC(=[N+]3CCCCC3)S2)cc1.
What is the InChIKey of 1-(4-phenyl-1,3-dithietan-2-ylidene)piperidin-1-ium?
The InChIKey is KWLSXCGKVOFVND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16NS2/c1-3-7-11(8-4-1)12-15-13(16-12)14-9-5-2-6-10-14/h1,3-4,7-8,12H,2,5-6,9-10H2/q+1.
What are the key properties of 1-(4-phenyl-1,3-dithietan-2-ylidene)piperidin-1-ium?
1-(4-phenyl-1,3-dithietan-2-ylidene)piperidin-1-ium has a molecular weight of 250.41 g/mol, XLogP of 3.72, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-phenyl-1,3-dithietan-2-ylidene)piperidin-1-ium is sourced from PubChem (CID 135059971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).